Entering Link 1 = C:\G03W\l1.exe PID= 3396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\pl1208\Desktop\Gauche 4\gauche 4.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Gauche_4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34319 0.70084 -3.4184 H -1.08564 1.39843 -3.76028 H -0.02298 -0.03836 -4.12755 C 0.14396 0.74795 -2.19715 H 0.88383 0.02854 -1.88974 C -0.25168 1.75549 -1.14671 H 0.60918 2.37008 -0.89636 H -1.02024 2.41484 -1.53622 C -0.7607 1.0745 0.1503 H -0.94599 1.84644 0.89282 H 0.01121 0.42203 0.54474 C -1.46 -0.1099 -0.4685 H -1.3336 -0.215 -1.5327 C -2.1868 -0.9859 0.1913 H -2.6651 -1.8107 -0.3015 H -2.3321 -0.917 1.2538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0732 estimate D2E/DX2 ! ! R3 R(1,4) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5083 estimate D2E/DX2 ! ! R6 R(4,13) 1.8847 estimate D2E/DX2 ! ! R7 R(6,7) 1.087 estimate D2E/DX2 ! ! R8 R(6,8) 1.085 estimate D2E/DX2 ! ! R9 R(6,9) 1.5508 estimate D2E/DX2 ! ! R10 R(9,10) 1.087 estimate D2E/DX2 ! ! R11 R(9,11) 1.085 estimate D2E/DX2 ! ! R12 R(9,12) 1.5082 estimate D2E/DX2 ! ! R13 R(12,13) 1.0768 estimate D2E/DX2 ! ! R14 R(12,14) 1.3157 estimate D2E/DX2 ! ! R15 R(14,15) 1.0733 estimate D2E/DX2 ! ! R16 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2975 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8638 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8385 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7027 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.9761 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3212 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.2901 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9823 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.0375 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4629 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3978 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.5484 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.385 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.5484 estimate D2E/DX2 ! ! A15 A(6,9,12) 98.8521 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.4583 estimate D2E/DX2 ! ! A17 A(10,9,12) 139.3684 estimate D2E/DX2 ! ! A18 A(11,9,12) 90.388 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.3214 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.9772 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7014 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8435 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8607 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2955 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.7212 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.332 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1022 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8446 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -115.9081 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 1.8391 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 123.9317 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 64.0408 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -178.212 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -56.1194 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 175.1383 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.1699 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -35.4175 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 54.4595 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.5089 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -156.0963 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.5217 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.49 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 86.9226 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 6.1517 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -173.8079 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 138.3489 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -41.6107 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -103.7068 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 76.3336 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.8505 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.3345 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1074 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.7076 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343193 0.700842 -3.418395 2 1 0 -1.085642 1.398435 -3.760280 3 1 0 -0.022983 -0.038356 -4.127552 4 6 0 0.143961 0.747949 -2.197149 5 1 0 0.883829 0.028543 -1.889738 6 6 0 -0.251680 1.755490 -1.146708 7 1 0 0.609176 2.370082 -0.896362 8 1 0 -1.020235 2.414842 -1.536218 9 6 0 -0.760700 1.074500 0.150300 10 1 0 -0.945988 1.846442 0.892823 11 1 0 0.011206 0.422027 0.544737 12 6 0 -1.460000 -0.109900 -0.468500 13 1 0 -1.333600 -0.215000 -1.532700 14 6 0 -2.186800 -0.985900 0.191300 15 1 0 -2.665100 -1.810700 -0.301500 16 1 0 -2.332100 -0.917000 1.253800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073243 1.824418 0.000000 4 C 1.315667 2.092471 2.091077 0.000000 5 H 2.072285 3.042097 2.415491 1.076779 0.000000 6 C 2.506236 2.766540 3.486491 1.508343 2.196320 7 H 3.170807 3.466776 4.079312 2.130678 2.558327 8 H 2.634155 2.446183 3.705091 2.137923 3.073249 9 C 3.612412 3.937405 4.481372 2.536841 2.821392 10 H 4.501373 4.676706 5.441375 3.455807 3.794157 11 H 3.988703 4.548584 4.695040 2.764378 2.615906 12 C 3.256753 3.640197 3.931768 2.509347 2.744561 13 H 2.318517 2.761661 2.912417 1.884661 2.259155 14 C 4.390203 4.744743 4.922644 3.760767 3.845591 15 H 4.627541 4.975580 4.976008 4.246291 4.301187 16 H 5.329406 5.661793 5.921400 4.562015 4.595441 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084961 1.751114 0.000000 9 C 1.550832 2.156524 2.169843 0.000000 10 H 2.156391 2.427739 2.495763 1.086999 0.000000 11 H 2.169843 2.495847 3.060320 1.084961 1.751098 12 C 2.323722 3.258046 2.776282 1.508223 2.438172 13 H 2.280871 3.295748 2.648449 2.196250 3.206704 14 C 3.612503 4.501456 3.988764 2.506131 3.170790 15 H 4.388244 5.343565 4.699502 3.486437 4.213839 16 H 4.151240 4.907057 4.539424 2.766421 3.112591 11 12 13 14 15 11 H 0.000000 12 C 1.863878 0.000000 13 H 2.555396 1.076822 0.000000 14 C 2.634085 1.315656 2.072297 0.000000 15 H 3.586614 2.091142 2.415575 1.073274 0.000000 16 H 2.790492 2.092435 3.042103 1.074600 1.824431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114725 -0.950860 -0.177931 2 1 0 2.322502 -0.870231 -1.229159 3 1 0 2.556177 -1.786113 0.331308 4 6 0 1.358350 -0.076198 0.449638 5 1 0 1.169226 -0.193125 1.503209 6 6 0 0.706789 1.122468 -0.193608 7 1 0 1.118848 2.030477 0.239053 8 1 0 0.927220 1.138822 -1.255814 9 6 0 -0.829535 1.133019 0.017763 10 1 0 -1.225506 2.059085 -0.391108 11 1 0 -1.049887 1.125764 1.080087 12 6 0 -1.084110 -0.351752 -0.055614 13 1 0 -0.202897 -0.967697 -0.115772 14 6 0 -2.273497 -0.914150 -0.051256 15 1 0 -2.396653 -1.978824 -0.108002 16 1 0 -3.175364 -0.333316 0.012247 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0740099 2.3999008 1.8489715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7303413388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.629919526 A.U. after 12 cycles Convg = 0.5547D-08 -V/T = 2.0006 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17845 -11.16824 -11.16776 -11.16244 -11.15786 Alpha occ. eigenvalues -- -11.14359 -1.11893 -1.04539 -0.98010 -0.86155 Alpha occ. eigenvalues -- -0.78632 -0.74314 -0.64542 -0.63245 -0.62875 Alpha occ. eigenvalues -- -0.59874 -0.55340 -0.51567 -0.48896 -0.48031 Alpha occ. eigenvalues -- -0.46340 -0.35455 -0.34393 Alpha virt. eigenvalues -- 0.16766 0.21052 0.27796 0.29241 0.31089 Alpha virt. eigenvalues -- 0.31271 0.34135 0.35181 0.35870 0.36707 Alpha virt. eigenvalues -- 0.37924 0.40910 0.45681 0.49693 0.54880 Alpha virt. eigenvalues -- 0.58816 0.60116 0.86633 0.92944 0.94267 Alpha virt. eigenvalues -- 0.95667 0.98568 1.01571 1.02278 1.04707 Alpha virt. eigenvalues -- 1.07214 1.10692 1.13253 1.13860 1.18403 Alpha virt. eigenvalues -- 1.20893 1.24027 1.29844 1.32299 1.34893 Alpha virt. eigenvalues -- 1.35095 1.35869 1.38792 1.42374 1.42823 Alpha virt. eigenvalues -- 1.46442 1.48280 1.61433 1.66807 1.72113 Alpha virt. eigenvalues -- 1.78223 1.88677 2.09054 2.19733 2.29792 Alpha virt. eigenvalues -- 2.59933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207323 0.401152 0.397168 0.539605 -0.039306 -0.079922 2 H 0.401152 0.463831 -0.020949 -0.056139 0.002248 -0.001518 3 H 0.397168 -0.020949 0.464550 -0.053472 -0.002019 0.002650 4 C 0.539605 -0.056139 -0.053472 5.422888 0.397104 0.275350 5 H -0.039306 0.002248 -0.002019 0.397104 0.444797 -0.040331 6 C -0.079922 -0.001518 0.002650 0.275350 -0.040331 5.486035 7 H 0.000638 0.000040 -0.000062 -0.045387 -0.000635 0.390822 8 H 0.002170 0.002317 0.000064 -0.052821 0.002237 0.388598 9 C 0.002792 0.000028 -0.000091 -0.074415 0.001290 0.244855 10 H -0.000060 -0.000001 0.000000 0.002840 -0.000033 -0.038229 11 H 0.000062 0.000004 0.000002 0.000580 0.001871 -0.043722 12 C -0.016704 0.000159 0.000056 -0.064969 -0.002610 -0.136539 13 H -0.005374 0.000196 0.000332 -0.009576 -0.000589 -0.023505 14 C 0.000243 0.000000 0.000002 -0.000166 -0.000158 0.005856 15 H 0.000029 0.000000 0.000000 0.000043 0.000001 -0.000130 16 H -0.000006 0.000000 0.000000 -0.000051 -0.000001 -0.000068 7 8 9 10 11 12 1 C 0.000638 0.002170 0.002792 -0.000060 0.000062 -0.016704 2 H 0.000040 0.002317 0.000028 -0.000001 0.000004 0.000159 3 H -0.000062 0.000064 -0.000091 0.000000 0.000002 0.000056 4 C -0.045387 -0.052821 -0.074415 0.002840 0.000580 -0.064969 5 H -0.000635 0.002237 0.001290 -0.000033 0.001871 -0.002610 6 C 0.390822 0.388598 0.244855 -0.038229 -0.043722 -0.136539 7 H 0.500841 -0.022337 -0.047618 -0.000014 -0.003118 0.006528 8 H -0.022337 0.495377 -0.040660 -0.002439 0.003384 -0.003063 9 C -0.047618 -0.040660 5.549925 0.393716 0.384343 0.237141 10 H -0.000014 -0.002439 0.393716 0.439199 -0.026351 -0.001605 11 H -0.003118 0.003384 0.384343 -0.026351 0.546653 -0.107076 12 C 0.006528 -0.003063 0.237141 -0.001605 -0.107076 5.469634 13 H 0.000871 0.001855 -0.042785 0.000551 0.003560 0.397628 14 C -0.000085 -0.000095 -0.091645 -0.000952 -0.007402 0.546992 15 H 0.000001 -0.000002 0.002715 0.000014 -0.000168 -0.052932 16 H 0.000001 0.000004 -0.002037 0.000238 0.001009 -0.059398 13 14 15 16 1 C -0.005374 0.000243 0.000029 -0.000006 2 H 0.000196 0.000000 0.000000 0.000000 3 H 0.000332 0.000002 0.000000 0.000000 4 C -0.009576 -0.000166 0.000043 -0.000051 5 H -0.000589 -0.000158 0.000001 -0.000001 6 C -0.023505 0.005856 -0.000130 -0.000068 7 H 0.000871 -0.000085 0.000001 0.000001 8 H 0.001855 -0.000095 -0.000002 0.000004 9 C -0.042785 -0.091645 0.002715 -0.002037 10 H 0.000551 -0.000952 0.000014 0.000238 11 H 0.003560 -0.007402 -0.000168 0.001009 12 C 0.397628 0.546992 -0.052932 -0.059398 13 H 0.407414 -0.034293 -0.000805 0.001998 14 C -0.034293 5.207522 0.398100 0.404562 15 H -0.000805 0.398100 0.474352 -0.022504 16 H 0.001998 0.404562 -0.022504 0.480305 Mulliken atomic charges: 1 1 C -0.409811 2 H 0.208631 3 H 0.211769 4 C -0.281416 5 H 0.236134 6 C -0.430203 7 H 0.219515 8 H 0.225412 9 C -0.517554 10 H 0.233126 11 H 0.246368 12 C -0.213241 13 H 0.302521 14 C -0.428482 15 H 0.201287 16 H 0.195946 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010589 2 H 0.000000 3 H 0.000000 4 C -0.045281 5 H 0.000000 6 C 0.014723 7 H 0.000000 8 H 0.000000 9 C -0.038061 10 H 0.000000 11 H 0.000000 12 C 0.089279 13 H 0.000000 14 C -0.031250 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 700.9598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2735 Y= 0.4122 Z= 0.2651 Tot= 0.5613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8227 YY= -36.9528 ZZ= -39.6140 XY= -1.9036 XZ= -0.9498 YZ= -0.3443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6929 YY= 2.1770 ZZ= -0.4841 XY= -1.9036 XZ= -0.9498 YZ= -0.3443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6344 YYY= 1.1836 ZZZ= 0.9179 XYY= -0.3503 XXY= -3.1266 XXZ= -0.9349 XZZ= 5.6336 YZZ= 1.0192 YYZ= -0.5946 XYZ= -0.2921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -637.7485 YYYY= -247.4215 ZZZZ= -73.8980 XXXY= -11.8411 XXXZ= -7.4240 YYYX= -3.1649 YYYZ= -2.9916 ZZZX= -3.8379 ZZZY= -0.7105 XXYY= -137.4319 XXZZ= -121.9656 YYZZ= -58.9296 XXYZ= 0.1197 YYXZ= 3.8148 ZZXY= -4.4565 N-N= 2.237303413388D+02 E-N=-9.857664808697D+02 KE= 2.314846985799D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005155856 0.004126110 -0.005775159 2 1 -0.000393649 -0.000091930 0.000450746 3 1 0.000489913 0.000038472 -0.000139221 4 6 0.019013210 0.014810444 -0.012827011 5 1 0.000708950 -0.000043435 -0.000154201 6 6 0.021844779 0.022698711 0.004053488 7 1 0.000904642 0.002475492 -0.004348268 8 1 -0.001098763 -0.001731719 0.000241900 9 6 0.049801614 -0.028198965 -0.039991437 10 1 -0.031825227 -0.016953383 -0.001509965 11 1 0.026876365 0.023876645 0.010834629 12 6 -0.079346262 -0.010730785 0.028247380 13 1 -0.010365047 -0.004364798 0.019029588 14 6 -0.001333615 -0.003795445 0.001384571 15 1 0.002456422 -0.002595868 0.000147153 16 1 -0.002889187 0.000480454 0.000355807 ------------------------------------------------------------------- Cartesian Forces: Max 0.079346262 RMS 0.018922342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047167028 RMS 0.012847035 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00427 0.00656 0.00731 0.01724 0.01750 Eigenvalues --- 0.03187 0.03204 0.03204 0.03204 0.03204 Eigenvalues --- 0.04259 0.05403 0.05997 0.07011 0.08218 Eigenvalues --- 0.09232 0.11996 0.12792 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16651 0.21760 Eigenvalues --- 0.21996 0.22000 0.27324 0.31288 0.31518 Eigenvalues --- 0.35162 0.35167 0.35401 0.35402 0.36252 Eigenvalues --- 0.36386 0.36655 0.36656 0.36819 0.36823 Eigenvalues --- 0.63023 0.630261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.73631200D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.05832703 RMS(Int)= 0.00154252 Iteration 2 RMS(Cart)= 0.00179466 RMS(Int)= 0.00074514 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00074513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00007 0.00000 0.00007 0.00007 2.03076 R2 2.02814 0.00021 0.00000 0.00022 0.00022 2.02835 R3 2.48625 0.00298 0.00000 0.00191 0.00191 2.48816 R4 2.03482 0.00047 0.00000 0.00049 0.00049 2.03531 R5 2.85035 0.00163 0.00000 0.00235 0.00238 2.85274 R6 3.56149 0.04717 0.00000 0.16321 0.16300 3.72450 R7 2.05405 0.00111 0.00000 0.00119 0.00119 2.05524 R8 2.05028 -0.00036 0.00000 -0.00038 -0.00038 2.04990 R9 2.93065 0.01271 0.00000 0.02008 0.02024 2.95089 R10 2.05413 -0.00765 0.00000 -0.00816 -0.00816 2.04597 R11 2.05028 0.00870 0.00000 0.00924 0.00924 2.05952 R12 2.85013 0.00949 0.00000 0.01360 0.01374 2.86387 R13 2.03490 -0.00117 0.00000 -0.00262 -0.00271 2.03219 R14 2.48623 0.00586 0.00000 0.00376 0.00376 2.48999 R15 2.02819 0.00083 0.00000 0.00086 0.00086 2.02905 R16 2.03070 0.00077 0.00000 0.00080 0.00080 2.03150 A1 2.02977 0.00038 0.00000 0.00074 0.00074 2.03051 A2 2.12692 -0.00036 0.00000 -0.00070 -0.00070 2.12622 A3 2.12648 -0.00002 0.00000 -0.00004 -0.00004 2.12645 A4 2.08921 -0.00074 0.00000 -0.00122 -0.00127 2.08794 A5 2.18124 0.00121 0.00000 0.00188 0.00183 2.18308 A6 2.01273 -0.00047 0.00000 -0.00068 -0.00073 2.01201 A7 1.90747 0.00335 0.00000 0.00467 0.00449 1.91197 A8 1.91955 -0.00179 0.00000 -0.01010 -0.01018 1.90938 A9 1.95542 -0.00605 0.00000 -0.00087 -0.00057 1.95485 A10 1.87558 -0.00125 0.00000 -0.00118 -0.00112 1.87446 A11 1.89190 0.00437 0.00000 0.00964 0.00952 1.90142 A12 1.91198 0.00166 0.00000 -0.00185 -0.00197 1.91001 A13 1.89168 0.00522 0.00000 0.00668 0.00603 1.89770 A14 1.91198 -0.01190 0.00000 -0.02468 -0.02811 1.88387 A15 1.72529 0.02748 0.00000 0.06091 0.06084 1.78613 A16 1.87550 -0.00055 0.00000 -0.00546 -0.00344 1.87206 A17 2.43244 -0.04274 0.00000 -0.11143 -0.11077 2.32166 A18 1.57757 0.02322 0.00000 0.08278 0.08412 1.66169 A19 2.01274 -0.04467 0.00000 -0.07502 -0.07488 1.93786 A20 2.18126 0.02559 0.00000 0.03667 0.03643 2.21769 A21 2.08918 0.01908 0.00000 0.03837 0.03812 2.12730 A22 2.12657 -0.00083 0.00000 -0.00163 -0.00163 2.12494 A23 2.12687 0.00166 0.00000 0.00327 0.00327 2.13014 A24 2.02974 -0.00084 0.00000 -0.00165 -0.00166 2.02809 D1 3.13673 0.00140 0.00000 0.00771 0.00771 -3.13875 D2 -0.00579 -0.00223 0.00000 -0.01146 -0.01145 -0.01725 D3 -0.00178 0.00145 0.00000 0.00795 0.00795 0.00616 D4 3.13888 -0.00218 0.00000 -0.01122 -0.01122 3.12766 D5 -2.02298 0.00562 0.00000 0.03015 0.03018 -1.99280 D6 0.03210 0.00504 0.00000 0.02557 0.02551 0.05761 D7 2.16302 0.00177 0.00000 0.01548 0.01552 2.17853 D8 1.11772 0.00214 0.00000 0.01173 0.01176 1.12948 D9 -3.11039 0.00156 0.00000 0.00715 0.00709 -3.10330 D10 -0.97947 -0.00172 0.00000 -0.00294 -0.00290 -0.98237 D11 3.05674 0.01364 0.00000 0.04689 0.04694 3.10368 D12 1.01526 0.01792 0.00000 0.06330 0.06303 1.07829 D13 -0.61815 -0.01499 0.00000 -0.04364 -0.04363 -0.66179 D14 0.95050 0.01034 0.00000 0.03517 0.03524 0.98574 D15 -1.09099 0.01462 0.00000 0.05158 0.05133 -1.03965 D16 -2.72439 -0.01829 0.00000 -0.05535 -0.05533 -2.77972 D17 -1.09121 0.00843 0.00000 0.03213 0.03227 -1.05894 D18 -3.13269 0.01272 0.00000 0.04854 0.04836 -3.08433 D19 1.51708 -0.02019 0.00000 -0.05839 -0.05831 1.45878 D20 0.10737 0.00316 0.00000 0.03916 0.04025 0.14761 D21 -3.03352 -0.00270 0.00000 0.01014 0.01194 -3.02158 D22 2.41464 0.00653 0.00000 0.01570 0.01627 2.43091 D23 -0.72624 0.00067 0.00000 -0.01332 -0.01204 -0.73829 D24 -1.81003 0.00959 0.00000 0.04641 0.04363 -1.76639 D25 1.33227 0.00373 0.00000 0.01739 0.01532 1.34760 D26 3.13898 0.00603 0.00000 0.02856 0.02902 -3.11518 D27 -0.00584 0.00525 0.00000 0.02505 0.02551 0.01967 D28 -0.00188 -0.00004 0.00000 -0.00160 -0.00206 -0.00393 D29 3.13649 -0.00082 0.00000 -0.00511 -0.00557 3.13092 Item Value Threshold Converged? Maximum Force 0.047167 0.000450 NO RMS Force 0.012847 0.000300 NO Maximum Displacement 0.141450 0.001800 NO RMS Displacement 0.058714 0.001200 NO Predicted change in Energy=-2.639020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306602 0.736086 -3.456964 2 1 0 -1.055589 1.430414 -3.791270 3 1 0 0.031237 0.016279 -4.177965 4 6 0 0.167898 0.764561 -2.229087 5 1 0 0.920264 0.053297 -1.932339 6 6 0 -0.241100 1.752645 -1.163578 7 1 0 0.605004 2.388240 -0.912647 8 1 0 -1.025757 2.394544 -1.549557 9 6 0 -0.742606 1.041033 0.132770 10 1 0 -0.984426 1.794551 0.871638 11 1 0 0.081646 0.449926 0.531487 12 6 0 -1.505734 -0.144436 -0.423130 13 1 0 -1.359626 -0.234028 -1.484771 14 6 0 -2.239051 -1.004954 0.253583 15 1 0 -2.726422 -1.832442 -0.226648 16 1 0 -2.378986 -0.923420 1.316336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074631 0.000000 3 H 1.073358 1.824966 0.000000 4 C 1.316679 2.093011 2.092062 0.000000 5 H 2.072651 3.042379 2.415487 1.077038 0.000000 6 C 2.509443 2.769836 3.489364 1.509603 2.197167 7 H 3.167679 3.458535 4.076482 2.135511 2.567317 8 H 2.627902 2.440433 3.698906 2.131530 3.068380 9 C 3.628951 3.955713 4.497931 2.546335 2.829387 10 H 4.507393 4.677645 5.449065 3.464567 3.810787 11 H 4.017508 4.576121 4.729644 2.779785 2.632686 12 C 3.378962 3.745284 4.060406 2.624653 2.863962 13 H 2.437115 2.860550 3.041455 1.970918 2.341105 14 C 4.531417 4.867488 5.082887 3.884359 3.984900 15 H 4.784120 5.113164 5.160946 4.373932 4.445640 16 H 5.461971 5.777504 6.072853 4.680377 4.732115 6 7 8 9 10 6 C 0.000000 7 H 1.087584 0.000000 8 H 1.084758 1.750735 0.000000 9 C 1.561544 2.173457 2.177703 0.000000 10 H 2.167116 2.462199 2.494771 1.082678 0.000000 11 H 2.162057 2.473153 3.055916 1.089850 1.749350 12 C 2.397182 3.333060 2.818801 1.515495 2.389112 13 H 2.302420 3.326167 2.650482 2.150100 3.131863 14 C 3.688429 4.578483 4.034846 2.537716 3.129425 15 H 4.461784 5.420623 4.744446 3.510209 4.170834 16 H 4.228694 4.983939 4.588405 2.817382 3.087057 11 12 13 14 15 11 H 0.000000 12 C 1.945336 0.000000 13 H 2.571061 1.075386 0.000000 14 C 2.753097 1.317644 2.095134 0.000000 15 H 3.697191 2.092379 2.450700 1.073727 0.000000 16 H 2.925197 2.096456 3.059502 1.075022 1.824234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163232 -0.962498 -0.175619 2 1 0 2.355856 -0.899291 -1.230955 3 1 0 2.620503 -1.783087 0.343646 4 6 0 1.404843 -0.083526 0.445588 5 1 0 1.237428 -0.179211 1.505223 6 6 0 0.741290 1.104961 -0.207170 7 1 0 1.169655 2.023285 0.187826 8 1 0 0.939026 1.087285 -1.273608 9 6 0 -0.801276 1.119948 0.035084 10 1 0 -1.216139 2.010111 -0.420647 11 1 0 -0.971698 1.196880 1.108775 12 6 0 -1.157637 -0.350249 -0.055766 13 1 0 -0.272841 -0.959529 -0.104425 14 6 0 -2.365564 -0.876588 -0.047691 15 1 0 -2.519598 -1.938243 -0.092988 16 1 0 -3.251524 -0.270494 0.010599 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1909768 2.2596047 1.7761146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4965021281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.654690407 A.U. after 11 cycles Convg = 0.6466D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002820008 0.002549260 -0.002166068 2 1 -0.000261228 -0.000083633 0.000258432 3 1 0.000333593 0.000087751 0.000006416 4 6 0.015125703 0.010701887 -0.008244946 5 1 0.000134519 -0.000508648 -0.000080176 6 6 0.008804302 0.014249543 0.004577128 7 1 0.000012260 0.000354409 -0.002163121 8 1 -0.000987974 -0.000609156 0.000516190 9 6 0.042949791 -0.025071340 -0.030820727 10 1 -0.024902029 -0.013326542 -0.000136164 11 1 0.014962124 0.018380361 0.006776932 12 6 -0.048890912 0.002339202 0.020136115 13 1 -0.011616828 -0.009928209 0.012217432 14 6 0.001545001 0.001290711 -0.000589516 15 1 0.001748947 -0.001194358 -0.000133449 16 1 -0.001777276 0.000768761 -0.000154480 ------------------------------------------------------------------- Cartesian Forces: Max 0.048890912 RMS 0.013512468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032594529 RMS 0.008234953 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.39D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.708 Quartic linear search produced a step of 1.41511. Iteration 1 RMS(Cart)= 0.07843879 RMS(Int)= 0.00486159 Iteration 2 RMS(Cart)= 0.00833322 RMS(Int)= 0.00250376 Iteration 3 RMS(Cart)= 0.00002562 RMS(Int)= 0.00250372 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00250372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 0.00005 0.00010 0.00000 0.00010 2.03086 R2 2.02835 0.00004 0.00031 0.00000 0.00031 2.02866 R3 2.48816 0.00068 0.00271 0.00000 0.00271 2.49087 R4 2.03531 0.00041 0.00069 0.00000 0.00069 2.03600 R5 2.85274 -0.00093 0.00337 0.00000 0.00353 2.85627 R6 3.72450 0.03259 0.23067 0.00000 0.22980 3.95430 R7 2.05524 -0.00028 0.00168 0.00000 0.00168 2.05692 R8 2.04990 0.00017 -0.00054 0.00000 -0.00054 2.04935 R9 2.95089 0.00073 0.02865 0.00000 0.02935 2.98024 R10 2.04597 -0.00381 -0.01155 0.00000 -0.01155 2.03441 R11 2.05952 0.00383 0.01307 0.00000 0.01307 2.07259 R12 2.86387 0.00230 0.01945 0.00000 0.02004 2.88391 R13 2.03219 0.00140 -0.00384 0.00000 -0.00427 2.02792 R14 2.48999 -0.00186 0.00532 0.00000 0.00532 2.49530 R15 2.02905 0.00019 0.00121 0.00000 0.00121 2.03026 R16 2.03150 0.00014 0.00113 0.00000 0.00113 2.03263 A1 2.03051 0.00026 0.00104 0.00000 0.00104 2.03156 A2 2.12622 -0.00015 -0.00099 0.00000 -0.00099 2.12523 A3 2.12645 -0.00010 -0.00005 0.00000 -0.00005 2.12639 A4 2.08794 -0.00026 -0.00179 0.00000 -0.00195 2.08599 A5 2.18308 -0.00009 0.00259 0.00000 0.00243 2.18551 A6 2.01201 0.00033 -0.00103 0.00000 -0.00119 2.01082 A7 1.91197 0.00336 0.00636 0.00000 0.00566 1.91762 A8 1.90938 0.00076 -0.01440 0.00000 -0.01469 1.89469 A9 1.95485 -0.00802 -0.00080 0.00000 0.00045 1.95531 A10 1.87446 -0.00108 -0.00159 0.00000 -0.00138 1.87308 A11 1.90142 0.00325 0.01348 0.00000 0.01300 1.91442 A12 1.91001 0.00201 -0.00279 0.00000 -0.00325 1.90676 A13 1.89770 0.00613 0.00853 0.00000 0.00715 1.90485 A14 1.88387 -0.00859 -0.03977 0.00000 -0.05127 1.83260 A15 1.78613 0.01797 0.08609 0.00000 0.08560 1.87173 A16 1.87206 0.00013 -0.00486 0.00000 0.00159 1.87366 A17 2.32166 -0.03196 -0.15676 0.00000 -0.15404 2.16762 A18 1.66169 0.01766 0.11904 0.00000 0.12272 1.78441 A19 1.93786 -0.01870 -0.10596 0.00000 -0.10527 1.83259 A20 2.21769 0.01014 0.05155 0.00000 0.05072 2.26841 A21 2.12730 0.00848 0.05394 0.00000 0.05295 2.18025 A22 2.12494 -0.00084 -0.00230 0.00000 -0.00231 2.12263 A23 2.13014 0.00082 0.00462 0.00000 0.00462 2.13476 A24 2.02809 0.00002 -0.00234 0.00000 -0.00235 2.02574 D1 -3.13875 0.00061 0.01091 0.00000 0.01090 -3.12785 D2 -0.01725 -0.00115 -0.01621 0.00000 -0.01620 -0.03345 D3 0.00616 0.00063 0.01124 0.00000 0.01124 0.01740 D4 3.12766 -0.00113 -0.01587 0.00000 -0.01586 3.11180 D5 -1.99280 0.00226 0.04271 0.00000 0.04282 -1.94998 D6 0.05761 0.00335 0.03610 0.00000 0.03587 0.09348 D7 2.17853 0.00112 0.02196 0.00000 0.02209 2.20062 D8 1.12948 0.00057 0.01664 0.00000 0.01675 1.14623 D9 -3.10330 0.00166 0.01003 0.00000 0.00979 -3.09351 D10 -0.98237 -0.00057 -0.00411 0.00000 -0.00399 -0.98636 D11 3.10368 0.01001 0.06642 0.00000 0.06647 -3.11304 D12 1.07829 0.01123 0.08919 0.00000 0.08780 1.16609 D13 -0.66179 -0.01216 -0.06175 0.00000 -0.06123 -0.72302 D14 0.98574 0.00876 0.04987 0.00000 0.04999 1.03573 D15 -1.03965 0.00998 0.07264 0.00000 0.07132 -0.96833 D16 -2.77972 -0.01341 -0.07830 0.00000 -0.07771 -2.85744 D17 -1.05894 0.00706 0.04566 0.00000 0.04604 -1.01290 D18 -3.08433 0.00828 0.06843 0.00000 0.06737 -3.01697 D19 1.45878 -0.01511 -0.08251 0.00000 -0.08166 1.37711 D20 0.14761 0.00349 0.05695 0.00000 0.06097 0.20859 D21 -3.02158 0.00025 0.01689 0.00000 0.02319 -2.99839 D22 2.43091 0.00478 0.02302 0.00000 0.02482 2.45573 D23 -0.73829 0.00154 -0.01704 0.00000 -0.01296 -0.75125 D24 -1.76639 0.00459 0.06175 0.00000 0.05234 -1.71405 D25 1.34760 0.00135 0.02169 0.00000 0.01456 1.36216 D26 -3.11518 0.00376 0.04107 0.00000 0.04243 -3.07275 D27 0.01967 0.00360 0.03609 0.00000 0.03745 0.05712 D28 -0.00393 -0.00018 -0.00291 0.00000 -0.00427 -0.00820 D29 3.13092 -0.00034 -0.00788 0.00000 -0.00924 3.12167 Item Value Threshold Converged? Maximum Force 0.032595 0.000450 NO RMS Force 0.008235 0.000300 NO Maximum Displacement 0.207992 0.001800 NO RMS Displacement 0.084214 0.001200 NO Predicted change in Energy=-1.723827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254538 0.789463 -3.512206 2 1 0 -1.010982 1.480981 -3.835536 3 1 0 0.107720 0.098947 -4.250045 4 6 0 0.200516 0.787207 -2.275139 5 1 0 0.968641 0.086219 -1.993358 6 6 0 -0.227120 1.745454 -1.187278 7 1 0 0.598050 2.407962 -0.932417 8 1 0 -1.031815 2.364156 -1.569053 9 6 0 -0.720872 0.989976 0.106024 10 1 0 -1.039966 1.713046 0.837009 11 1 0 0.173094 0.494862 0.504255 12 6 0 -1.566954 -0.192948 -0.356374 13 1 0 -1.387513 -0.267052 -1.411794 14 6 0 -2.311298 -1.028780 0.344299 15 1 0 -2.808286 -1.862360 -0.116583 16 1 0 -2.448529 -0.924837 1.406053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074685 0.000000 3 H 1.073521 1.825740 0.000000 4 C 1.318111 2.093774 2.093458 0.000000 5 H 2.073070 3.042678 2.415364 1.077405 0.000000 6 C 2.513953 2.774465 3.493370 1.511473 2.198333 7 H 3.162556 3.446213 4.071686 2.141911 2.579424 8 H 2.619096 2.432567 3.690180 2.122255 3.061186 9 C 3.653665 3.982606 4.522812 2.561252 2.842294 10 H 4.515039 4.678395 5.458994 3.475837 3.833021 11 H 4.049891 4.605242 4.771203 2.794861 2.652914 12 C 3.556240 3.900732 4.248577 2.786811 3.030988 13 H 2.609902 3.011963 3.228830 2.092526 2.452443 14 C 4.733805 5.045864 5.313324 4.058137 4.179218 15 H 5.008398 5.314023 5.425433 4.553291 4.645903 16 H 5.651698 5.943800 6.290785 4.847650 4.924964 6 7 8 9 10 6 C 0.000000 7 H 1.088475 0.000000 8 H 1.084471 1.750338 0.000000 9 C 1.577076 2.197407 2.188821 0.000000 10 H 2.181630 2.509357 2.492619 1.076564 0.000000 11 H 2.141363 2.429931 3.040505 1.096769 1.751060 12 C 2.498591 3.432754 2.880234 1.526098 2.309695 13 H 2.333902 3.365704 2.659795 2.080457 3.016404 14 C 3.792875 4.680332 4.100001 2.581009 3.062133 15 H 4.563455 5.523075 4.809258 3.541563 4.101198 16 H 4.334798 5.085040 4.655729 2.888145 3.044057 11 12 13 14 15 11 H 0.000000 12 C 2.059497 0.000000 13 H 2.585972 1.073128 0.000000 14 C 2.918780 1.320457 2.125435 0.000000 15 H 3.851047 2.094121 2.498235 1.074367 0.000000 16 H 3.114754 2.102138 3.081996 1.075619 1.823950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.239358 -0.968276 -0.173730 2 1 0 2.412105 -0.926093 -1.233601 3 1 0 2.723874 -1.765449 0.357502 4 6 0 1.470630 -0.090572 0.439546 5 1 0 1.332583 -0.159342 1.505855 6 6 0 0.782681 1.080009 -0.224546 7 1 0 1.225530 2.013017 0.119196 8 1 0 0.950735 1.017645 -1.294100 9 6 0 -0.768804 1.092419 0.058132 10 1 0 -1.214975 1.925231 -0.457955 11 1 0 -0.859846 1.287253 1.133610 12 6 0 -1.260292 -0.348133 -0.052427 13 1 0 -0.368622 -0.944750 -0.076394 14 6 0 -2.490583 -0.827636 -0.044191 15 1 0 -2.683455 -1.884256 -0.069114 16 1 0 -3.355869 -0.190116 -0.001706 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4011574 2.0783742 1.6788498 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5913228986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.672698893 A.U. after 11 cycles Convg = 0.7236D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613060 0.001040723 0.001580299 2 1 -0.000118402 -0.000101279 0.000051165 3 1 0.000117098 0.000119763 0.000232445 4 6 0.012367690 0.006750376 -0.004169372 5 1 -0.000511551 -0.001076206 -0.000104898 6 6 -0.007971600 0.004371254 0.003502449 7 1 -0.000993881 -0.002495935 0.000661808 8 1 -0.000881355 0.000907639 0.000844459 9 6 0.034461975 -0.016037074 -0.015708181 10 1 -0.015076890 -0.006110268 0.002664094 11 1 -0.000589446 0.008693174 0.004204532 12 6 -0.011232057 0.013668759 0.007674001 13 1 -0.016028685 -0.018740260 0.003151792 14 6 0.005354245 0.007299317 -0.003217704 15 1 0.000731434 0.000740221 -0.000603635 16 1 -0.000241635 0.000969797 -0.000763254 ------------------------------------------------------------------- Cartesian Forces: Max 0.034461975 RMS 0.008500572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017603102 RMS 0.005055330 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00434 0.00660 0.00706 0.01736 0.01928 Eigenvalues --- 0.03204 0.03204 0.03204 0.03214 0.03896 Eigenvalues --- 0.04216 0.05368 0.05714 0.07033 0.08501 Eigenvalues --- 0.09286 0.11949 0.12827 0.15990 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.18637 0.21498 Eigenvalues --- 0.22002 0.24049 0.28313 0.31446 0.31520 Eigenvalues --- 0.35161 0.35241 0.35400 0.35601 0.36271 Eigenvalues --- 0.36386 0.36656 0.36660 0.36823 0.36826 Eigenvalues --- 0.63019 0.635591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65175574D-02. Quartic linear search produced a step of 0.49727. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.08757563 RMS(Int)= 0.01276486 Iteration 2 RMS(Cart)= 0.02039171 RMS(Int)= 0.00247280 Iteration 3 RMS(Cart)= 0.00013131 RMS(Int)= 0.00247100 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00247100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03086 0.00000 0.00005 -0.00003 0.00002 2.03088 R2 2.02866 -0.00020 0.00015 -0.00073 -0.00057 2.02809 R3 2.49087 -0.00196 0.00135 -0.00435 -0.00301 2.48786 R4 2.03600 0.00031 0.00034 0.00077 0.00111 2.03711 R5 2.85627 -0.00239 0.00176 -0.00852 -0.00685 2.84942 R6 3.95430 0.01760 0.11428 0.19086 0.30565 4.25995 R7 2.05692 -0.00212 0.00084 -0.00752 -0.00668 2.05024 R8 2.04935 0.00087 -0.00027 0.00304 0.00277 2.05213 R9 2.98024 -0.01114 0.01460 -0.05083 -0.03664 2.94360 R10 2.03441 0.00217 -0.00575 0.01117 0.00543 2.03984 R11 2.07259 -0.00288 0.00650 -0.01360 -0.00710 2.06550 R12 2.88391 -0.00515 0.00996 -0.02221 -0.01263 2.87128 R13 2.02792 0.00428 -0.00212 0.01371 0.01178 2.03969 R14 2.49530 -0.01143 0.00264 -0.02289 -0.02025 2.47506 R15 2.03026 -0.00065 0.00060 -0.00243 -0.00183 2.02843 R16 2.03263 -0.00063 0.00056 -0.00231 -0.00175 2.03088 A1 2.03156 0.00013 0.00052 0.00055 0.00107 2.03263 A2 2.12523 0.00011 -0.00049 0.00110 0.00060 2.12584 A3 2.12639 -0.00024 -0.00003 -0.00165 -0.00168 2.12471 A4 2.08599 0.00025 -0.00097 0.00118 0.00015 2.08614 A5 2.18551 -0.00157 0.00121 -0.00863 -0.00748 2.17803 A6 2.01082 0.00132 -0.00059 0.00824 0.00759 2.01841 A7 1.91762 0.00279 0.00281 0.00233 0.00484 1.92246 A8 1.89469 0.00270 -0.00730 0.02780 0.02068 1.91537 A9 1.95531 -0.00719 0.00023 -0.03163 -0.03238 1.92292 A10 1.87308 -0.00045 -0.00068 0.01050 0.00965 1.88273 A11 1.91442 0.00048 0.00646 -0.02038 -0.01394 1.90048 A12 1.90676 0.00198 -0.00162 0.01383 0.01264 1.91940 A13 1.90485 0.00530 0.00355 0.01127 0.00934 1.91419 A14 1.83260 0.00082 -0.02550 0.07486 0.03919 1.87179 A15 1.87173 0.00425 0.04257 0.00030 0.03428 1.90602 A16 1.87366 -0.00039 0.00079 0.00409 0.01108 1.88474 A17 2.16762 -0.01583 -0.07660 -0.12264 -0.19581 1.97181 A18 1.78441 0.00801 0.06102 0.06828 0.12820 1.91260 A19 1.83259 0.01431 -0.05235 0.13261 0.07952 1.91211 A20 2.26841 -0.00922 0.02522 -0.06600 -0.04058 2.22783 A21 2.18025 -0.00514 0.02633 -0.06618 -0.03967 2.14059 A22 2.12263 -0.00092 -0.00115 -0.00557 -0.00677 2.11587 A23 2.13476 -0.00019 0.00230 -0.00284 -0.00059 2.13417 A24 2.02574 0.00112 -0.00117 0.00861 0.00739 2.03313 D1 -3.12785 -0.00019 0.00542 -0.01281 -0.00738 -3.13523 D2 -0.03345 -0.00009 -0.00806 0.00857 0.00050 -0.03294 D3 0.01740 -0.00014 0.00559 -0.01136 -0.00577 0.01163 D4 3.11180 -0.00003 -0.00789 0.01001 0.00212 3.11392 D5 -1.94998 -0.00121 0.02129 -0.02845 -0.00728 -1.95726 D6 0.09348 0.00138 0.01784 0.00153 0.01959 0.11306 D7 2.20062 0.00112 0.01098 0.01748 0.02835 2.22897 D8 1.14623 -0.00113 0.00833 -0.00805 0.00017 1.14640 D9 -3.09351 0.00146 0.00487 0.02194 0.02704 -3.06647 D10 -0.98636 0.00120 -0.00198 0.03789 0.03581 -0.95056 D11 -3.11304 0.00536 0.03305 0.05274 0.08723 -3.02581 D12 1.16609 0.00297 0.04366 0.00499 0.04881 1.21489 D13 -0.72302 -0.00794 -0.03045 -0.10236 -0.13331 -0.85633 D14 1.03573 0.00635 0.02486 0.08562 0.11147 1.14721 D15 -0.96833 0.00396 0.03547 0.03787 0.07305 -0.89528 D16 -2.85744 -0.00695 -0.03864 -0.06948 -0.10907 -2.96650 D17 -1.01290 0.00546 0.02289 0.07665 0.10059 -0.91231 D18 -3.01697 0.00308 0.03350 0.02889 0.06217 -2.95479 D19 1.37711 -0.00783 -0.04061 -0.07846 -0.11994 1.25717 D20 0.20859 0.00479 0.03032 0.13226 0.16375 0.37233 D21 -2.99839 0.00395 0.01153 0.13881 0.15176 -2.84663 D22 2.45573 0.00275 0.01234 0.03417 0.05186 2.50759 D23 -0.75125 0.00191 -0.00645 0.04073 0.03988 -0.71137 D24 -1.71405 -0.00087 0.02603 0.02161 0.04079 -1.67327 D25 1.36216 -0.00171 0.00724 0.02817 0.02880 1.39096 D26 -3.07275 0.00027 0.02110 -0.01784 0.00345 -3.06931 D27 0.05712 0.00096 0.01862 0.00259 0.02140 0.07853 D28 -0.00820 -0.00015 -0.00212 -0.00381 -0.00612 -0.01432 D29 3.12167 0.00054 -0.00460 0.01662 0.01184 3.13351 Item Value Threshold Converged? Maximum Force 0.017603 0.000450 NO RMS Force 0.005055 0.000300 NO Maximum Displacement 0.320681 0.001800 NO RMS Displacement 0.098390 0.001200 NO Predicted change in Energy=-1.153549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220262 0.830629 -3.527653 2 1 0 -1.012175 1.488622 -3.835696 3 1 0 0.177072 0.175824 -4.279419 4 6 0 0.234836 0.823547 -2.292317 5 1 0 1.034710 0.152258 -2.024655 6 6 0 -0.248027 1.734806 -1.192291 7 1 0 0.535272 2.431853 -0.913616 8 1 0 -1.099136 2.311985 -1.541204 9 6 0 -0.648867 0.899661 0.060007 10 1 0 -1.101081 1.545019 0.797703 11 1 0 0.271642 0.492763 0.486358 12 6 0 -1.558402 -0.239351 -0.368964 13 1 0 -1.418633 -0.436749 -1.420875 14 6 0 -2.341457 -0.966420 0.388414 15 1 0 -2.894682 -1.793179 -0.014817 16 1 0 -2.470664 -0.768970 1.436882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074695 0.000000 3 H 1.073218 1.826099 0.000000 4 C 1.316518 2.092697 2.090803 0.000000 5 H 2.072232 3.042282 2.412480 1.077994 0.000000 6 C 2.504440 2.762629 3.484464 1.507848 2.200614 7 H 3.157204 3.438434 4.067752 2.139562 2.584647 8 H 2.629222 2.439300 3.699961 2.135205 3.074321 9 C 3.613830 3.956687 4.476241 2.513991 2.781880 10 H 4.471565 4.634596 5.411611 3.442879 3.803563 11 H 4.058128 4.617366 4.777240 2.798536 2.646394 12 C 3.593437 3.911839 4.298359 2.836325 3.101435 13 H 2.735115 3.115064 3.330585 2.254267 2.594296 14 C 4.802544 5.063332 5.425530 4.126450 4.298005 15 H 5.135845 5.377096 5.612439 4.672060 4.823307 16 H 5.680636 5.918107 6.370183 4.874706 5.011840 6 7 8 9 10 6 C 0.000000 7 H 1.084938 0.000000 8 H 1.085939 1.754858 0.000000 9 C 1.557688 2.167426 2.182036 0.000000 10 H 2.173430 2.528386 2.461449 1.079435 0.000000 11 H 2.151881 2.406137 3.049526 1.093013 1.757426 12 C 2.508435 3.437360 2.845064 1.519414 2.180420 13 H 2.477544 3.507696 2.769855 2.138117 2.991711 14 C 3.765329 4.638870 4.001841 2.540664 2.830791 15 H 4.564856 5.515734 4.733521 3.507232 3.875663 16 H 4.256943 4.980538 4.499152 2.828261 2.763847 11 12 13 14 15 11 H 0.000000 12 C 2.148634 0.000000 13 H 2.712666 1.079359 0.000000 14 C 2.994511 1.309743 2.098971 0.000000 15 H 3.937298 2.079771 2.448596 1.073398 0.000000 16 H 3.164760 2.091363 3.063317 1.074693 1.826534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.272374 -0.942984 -0.163278 2 1 0 2.395808 -0.966960 -1.230592 3 1 0 2.801351 -1.690612 0.396214 4 6 0 1.508315 -0.047878 0.426823 5 1 0 1.415433 -0.053787 1.500791 6 6 0 0.762797 1.051552 -0.286663 7 1 0 1.183633 2.017460 -0.027803 8 1 0 0.859189 0.923032 -1.360653 9 6 0 -0.741079 1.031690 0.118744 10 1 0 -1.288591 1.742806 -0.481026 11 1 0 -0.799842 1.353662 1.161605 12 6 0 -1.274142 -0.385532 -0.007528 13 1 0 -0.452566 -1.084797 0.024996 14 6 0 -2.525820 -0.767887 -0.057871 15 1 0 -2.789429 -1.808130 -0.082152 16 1 0 -3.339650 -0.066440 -0.082738 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7480746 2.0256106 1.6727149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8464800291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684948087 A.U. after 12 cycles Convg = 0.3939D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015655 -0.000667141 -0.000271904 2 1 0.000241530 0.000076534 -0.000100538 3 1 -0.000221463 -0.000151229 -0.000254491 4 6 0.009628368 0.007945975 -0.006034773 5 1 -0.000713663 -0.000061570 0.000414847 6 6 -0.004471402 -0.001383330 0.003285879 7 1 0.000827090 0.000267229 -0.000681884 8 1 0.000627644 -0.000849323 0.000598851 9 6 0.004170195 -0.000773628 -0.004176976 10 1 -0.002363824 -0.000466134 0.003084712 11 1 -0.004698790 -0.000039651 -0.000137469 12 6 0.012915979 0.005446380 -0.005783432 13 1 -0.010248685 -0.008515636 0.006299390 14 6 -0.004938529 -0.000610664 0.002943028 15 1 -0.001235599 0.000403119 0.000345481 16 1 0.000465495 -0.000620929 0.000469280 ------------------------------------------------------------------- Cartesian Forces: Max 0.012915979 RMS 0.004044425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011238664 RMS 0.002143532 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.06D+00 RLast= 5.58D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00474 0.00659 0.00683 0.01731 0.01821 Eigenvalues --- 0.03118 0.03204 0.03204 0.03208 0.03763 Eigenvalues --- 0.04650 0.05261 0.05516 0.06671 0.08751 Eigenvalues --- 0.09011 0.12593 0.12679 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16033 0.18708 0.21862 Eigenvalues --- 0.22133 0.23865 0.28192 0.31263 0.31600 Eigenvalues --- 0.35198 0.35231 0.35432 0.35547 0.36384 Eigenvalues --- 0.36499 0.36656 0.36672 0.36822 0.36836 Eigenvalues --- 0.63021 0.651011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00483373D-03. Quartic linear search produced a step of 0.38622. Iteration 1 RMS(Cart)= 0.07866282 RMS(Int)= 0.01330882 Iteration 2 RMS(Cart)= 0.02206232 RMS(Int)= 0.00093005 Iteration 3 RMS(Cart)= 0.00015364 RMS(Int)= 0.00092504 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00092504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00010 0.00001 -0.00037 -0.00036 2.03052 R2 2.02809 0.00019 -0.00022 0.00082 0.00060 2.02869 R3 2.48786 0.00057 -0.00116 0.00206 0.00090 2.48876 R4 2.03711 -0.00039 0.00043 -0.00158 -0.00115 2.03597 R5 2.84942 0.00109 -0.00265 0.00706 0.00433 2.85375 R6 4.25995 0.01124 0.11805 0.19818 0.31665 4.57659 R7 2.05024 0.00059 -0.00258 0.00366 0.00108 2.05131 R8 2.05213 -0.00114 0.00107 -0.00489 -0.00382 2.04831 R9 2.94360 -0.00223 -0.01415 0.00230 -0.01219 2.93142 R10 2.03984 0.00282 0.00210 0.00879 0.01089 2.05072 R11 2.06550 -0.00400 -0.00274 -0.01269 -0.01543 2.05006 R12 2.87128 -0.00488 -0.00488 -0.01392 -0.01912 2.85215 R13 2.03969 -0.00176 0.00455 -0.01024 -0.00557 2.03413 R14 2.47506 0.00605 -0.00782 0.01717 0.00935 2.48441 R15 2.02843 0.00020 -0.00071 0.00117 0.00047 2.02890 R16 2.03088 0.00029 -0.00068 0.00150 0.00082 2.03170 A1 2.03263 -0.00022 0.00041 -0.00196 -0.00155 2.03108 A2 2.12584 -0.00007 0.00023 -0.00077 -0.00054 2.12530 A3 2.12471 0.00029 -0.00065 0.00274 0.00209 2.12680 A4 2.08614 -0.00023 0.00006 -0.00040 -0.00044 2.08570 A5 2.17803 0.00120 -0.00289 0.00918 0.00619 2.18422 A6 2.01841 -0.00096 0.00293 -0.00803 -0.00520 2.01321 A7 1.92246 -0.00118 0.00187 -0.01713 -0.01520 1.90726 A8 1.91537 -0.00031 0.00799 -0.00449 0.00359 1.91896 A9 1.92292 0.00179 -0.01251 0.02660 0.01337 1.93630 A10 1.88273 0.00033 0.00373 -0.00318 0.00043 1.88317 A11 1.90048 0.00015 -0.00538 0.00502 -0.00022 1.90026 A12 1.91940 -0.00082 0.00488 -0.00752 -0.00242 1.91698 A13 1.91419 0.00080 0.00361 0.00714 0.00895 1.92314 A14 1.87179 0.00259 0.01514 0.02036 0.03204 1.90383 A15 1.90602 0.00029 0.01324 0.01513 0.02444 1.93046 A16 1.88474 -0.00045 0.00428 -0.00690 -0.00135 1.88339 A17 1.97181 -0.00169 -0.07563 -0.00348 -0.07808 1.89373 A18 1.91260 -0.00131 0.04951 -0.03134 0.01616 1.92877 A19 1.91211 0.00531 0.03071 0.02368 0.05279 1.96490 A20 2.22783 -0.00422 -0.01567 -0.01494 -0.03139 2.19644 A21 2.14059 -0.00100 -0.01532 -0.00268 -0.01877 2.12182 A22 2.11587 0.00082 -0.00261 0.00792 0.00528 2.12114 A23 2.13417 -0.00019 -0.00023 -0.00102 -0.00128 2.13289 A24 2.03313 -0.00063 0.00286 -0.00692 -0.00410 2.02903 D1 -3.13523 0.00000 -0.00285 -0.00314 -0.00601 -3.14124 D2 -0.03294 0.00042 0.00019 0.02046 0.02067 -0.01228 D3 0.01163 -0.00005 -0.00223 -0.00512 -0.00736 0.00427 D4 3.11392 0.00038 0.00082 0.01848 0.01931 3.13323 D5 -1.95726 0.00031 -0.00281 0.00985 0.00695 -1.95031 D6 0.11306 -0.00019 0.00757 -0.00724 0.00046 0.11352 D7 2.22897 -0.00026 0.01095 -0.00241 0.00852 2.23750 D8 1.14640 0.00073 0.00007 0.03277 0.03272 1.17912 D9 -3.06647 0.00023 0.01044 0.01568 0.02623 -3.04023 D10 -0.95056 0.00016 0.01383 0.02050 0.03430 -0.91626 D11 -3.02581 0.00078 0.03369 -0.04136 -0.00704 -3.03285 D12 1.21489 -0.00056 0.01885 -0.04836 -0.02906 1.18583 D13 -0.85633 -0.00062 -0.05149 -0.03082 -0.08271 -0.93905 D14 1.14721 0.00103 0.04305 -0.03989 0.00358 1.15079 D15 -0.89528 -0.00030 0.02821 -0.04689 -0.01844 -0.91372 D16 -2.96650 -0.00036 -0.04212 -0.02935 -0.07209 -3.03859 D17 -0.91231 0.00101 0.03885 -0.03465 0.00459 -0.90772 D18 -2.95479 -0.00032 0.02401 -0.04165 -0.01743 -2.97222 D19 1.25717 -0.00038 -0.04633 -0.02411 -0.07108 1.18609 D20 0.37233 0.00107 0.06324 0.02143 0.08418 0.45651 D21 -2.84663 0.00233 0.05861 0.10973 0.16892 -2.67771 D22 2.50759 0.00115 0.02003 0.03915 0.06029 2.56788 D23 -0.71137 0.00241 0.01540 0.12745 0.14502 -0.56635 D24 -1.67327 -0.00147 0.01575 0.00610 0.01966 -1.65361 D25 1.39096 -0.00020 0.01112 0.09440 0.10439 1.49535 D26 -3.06931 -0.00179 0.00133 -0.08549 -0.08342 3.13046 D27 0.07853 -0.00153 0.00827 -0.08103 -0.07202 0.00651 D28 -0.01432 -0.00015 -0.00236 0.01428 0.01117 -0.00315 D29 3.13351 0.00010 0.00457 0.01874 0.02257 -3.12710 Item Value Threshold Converged? Maximum Force 0.011239 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.270484 0.001800 NO RMS Displacement 0.092258 0.001200 NO Predicted change in Energy=-3.136283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175256 0.877552 -3.565324 2 1 0 -0.999862 1.497748 -3.865220 3 1 0 0.261350 0.262485 -4.329229 4 6 0 0.272018 0.869843 -2.326632 5 1 0 1.101635 0.233759 -2.066058 6 6 0 -0.277953 1.709734 -1.198522 7 1 0 0.460465 2.451689 -0.911175 8 1 0 -1.167103 2.234877 -1.527938 9 6 0 -0.612506 0.830679 0.035041 10 1 0 -1.106977 1.425781 0.795962 11 1 0 0.310023 0.447669 0.458281 12 6 0 -1.527229 -0.304955 -0.354304 13 1 0 -1.426982 -0.579883 -1.390175 14 6 0 -2.375504 -0.917764 0.441502 15 1 0 -3.002649 -1.714037 0.087451 16 1 0 -2.493320 -0.642880 1.474197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074502 0.000000 3 H 1.073538 1.825332 0.000000 4 C 1.316994 2.092653 2.092700 0.000000 5 H 2.071887 3.041536 2.414301 1.077388 0.000000 6 C 2.510941 2.770806 3.490946 1.510138 2.198723 7 H 3.150644 3.430589 4.063909 2.131025 2.581485 8 H 2.641408 2.456464 3.711879 2.138294 3.072656 9 C 3.627121 3.975809 4.487017 2.522184 2.776546 10 H 4.493270 4.662968 5.430761 3.458509 3.806579 11 H 4.075499 4.638009 4.791338 2.816987 2.654184 12 C 3.679240 3.981757 4.395571 2.916765 3.182961 13 H 2.902104 3.259575 3.492577 2.421829 2.740937 14 C 4.911100 5.125909 5.577263 4.226993 4.438959 15 H 5.296531 5.472689 5.836728 4.819509 5.027589 16 H 5.751687 5.943238 6.487499 4.937785 5.121093 6 7 8 9 10 6 C 0.000000 7 H 1.085508 0.000000 8 H 1.083918 1.753962 0.000000 9 C 1.551238 2.162005 2.173074 0.000000 10 H 2.178504 2.534498 2.461456 1.085196 0.000000 11 H 2.164145 2.431900 3.053045 1.084846 1.754600 12 C 2.516420 3.443853 2.820967 1.509295 2.120182 13 H 2.568919 3.603100 2.830087 2.164323 2.984006 14 C 3.740741 4.607133 3.908717 2.516033 2.688309 15 H 4.560691 5.508510 4.644634 3.491577 3.735508 16 H 4.193575 4.898082 4.364991 2.789266 2.580951 11 12 13 14 15 11 H 0.000000 12 C 2.145282 0.000000 13 H 2.736758 1.076413 0.000000 14 C 3.012764 1.314691 2.090191 0.000000 15 H 3.972944 2.087468 2.439756 1.073645 0.000000 16 H 3.174920 2.095456 3.057069 1.075128 1.824790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337548 -0.909456 -0.158394 2 1 0 2.419512 -0.995007 -1.226345 3 1 0 2.915503 -1.603935 0.421392 4 6 0 1.566327 -0.004270 0.407581 5 1 0 1.511827 0.049276 1.482256 6 6 0 0.731808 1.012974 -0.333574 7 1 0 1.139156 2.004374 -0.161756 8 1 0 0.770116 0.817150 -1.398968 9 6 0 -0.740407 0.983793 0.154352 10 1 0 -1.351170 1.638612 -0.458698 11 1 0 -0.782845 1.347397 1.175568 12 6 0 -1.301288 -0.414703 0.067211 13 1 0 -0.538071 -1.170942 0.132544 14 6 0 -2.569573 -0.727736 -0.080684 15 1 0 -2.891867 -1.749858 -0.144782 16 1 0 -3.338653 0.019324 -0.160163 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0982890 1.9415690 1.6395410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1459967558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688692573 A.U. after 12 cycles Convg = 0.2787D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333652 -0.000286543 0.000778659 2 1 -0.000099495 0.000012449 -0.000087975 3 1 0.000188944 0.000281217 0.000069184 4 6 0.004271486 0.003372532 -0.002887676 5 1 0.000188541 0.000111301 0.000133620 6 6 -0.000142023 -0.000944914 0.001304420 7 1 0.000088447 0.000750338 0.000234262 8 1 -0.000245709 -0.000190271 -0.000022526 9 6 -0.005259990 0.002705670 0.001887632 10 1 0.004035694 0.002080807 0.000447002 11 1 0.001061189 -0.001228160 -0.000498831 12 6 0.001992595 -0.001100391 -0.004261274 13 1 -0.004645015 -0.005748985 0.003212208 14 6 -0.001857007 0.000644093 -0.000741776 15 1 0.000538184 -0.000472433 0.000385288 16 1 0.000217811 0.000013289 0.000047781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005748985 RMS 0.002030801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005610618 RMS 0.001184230 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.19D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00434 0.00606 0.00669 0.01731 0.01956 Eigenvalues --- 0.02575 0.03204 0.03205 0.03233 0.03368 Eigenvalues --- 0.04523 0.05425 0.05543 0.06369 0.09132 Eigenvalues --- 0.09838 0.12661 0.12911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.18769 0.21885 Eigenvalues --- 0.22134 0.23684 0.28002 0.31515 0.32323 Eigenvalues --- 0.35188 0.35241 0.35434 0.36202 0.36395 Eigenvalues --- 0.36558 0.36658 0.36681 0.36823 0.36851 Eigenvalues --- 0.63019 0.652751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32350156D-03. Quartic linear search produced a step of 0.43309. Iteration 1 RMS(Cart)= 0.08456853 RMS(Int)= 0.01006485 Iteration 2 RMS(Cart)= 0.01507141 RMS(Int)= 0.00055883 Iteration 3 RMS(Cart)= 0.00007421 RMS(Int)= 0.00055599 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00055599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 0.00011 -0.00016 0.00042 0.00026 2.03077 R2 2.02869 -0.00013 0.00026 -0.00055 -0.00029 2.02841 R3 2.48876 -0.00063 0.00039 -0.00158 -0.00119 2.48757 R4 2.03597 0.00011 -0.00050 0.00054 0.00004 2.03601 R5 2.85375 -0.00010 0.00187 -0.00103 0.00060 2.85435 R6 4.57659 0.00561 0.13714 0.15017 0.28837 4.86496 R7 2.05131 0.00064 0.00047 0.00201 0.00247 2.05379 R8 2.04831 0.00012 -0.00165 0.00076 -0.00090 2.04741 R9 2.93142 -0.00149 -0.00528 -0.00887 -0.01499 2.91643 R10 2.05072 -0.00038 0.00471 -0.00167 0.00305 2.05377 R11 2.05006 0.00114 -0.00668 0.00463 -0.00206 2.04800 R12 2.85215 0.00329 -0.00828 0.01432 0.00520 2.85735 R13 2.03413 -0.00046 -0.00241 -0.00088 -0.00308 2.03104 R14 2.48441 0.00044 0.00405 -0.00065 0.00340 2.48781 R15 2.02890 -0.00009 0.00020 -0.00046 -0.00026 2.02864 R16 2.03170 0.00003 0.00036 -0.00004 0.00032 2.03201 A1 2.03108 0.00000 -0.00067 0.00014 -0.00055 2.03054 A2 2.12530 0.00014 -0.00023 0.00124 0.00099 2.12629 A3 2.12680 -0.00014 0.00090 -0.00135 -0.00045 2.12634 A4 2.08570 0.00032 -0.00019 0.00231 0.00208 2.08777 A5 2.18422 -0.00031 0.00268 -0.00263 0.00001 2.18423 A6 2.01321 0.00000 -0.00225 0.00025 -0.00204 2.01116 A7 1.90726 -0.00022 -0.00658 0.00118 -0.00468 1.90258 A8 1.91896 0.00009 0.00156 0.00180 0.00361 1.92257 A9 1.93630 0.00048 0.00579 0.00128 0.00544 1.94174 A10 1.88317 0.00003 0.00019 -0.00116 -0.00118 1.88198 A11 1.90026 0.00012 -0.00010 0.00235 0.00274 1.90300 A12 1.91698 -0.00052 -0.00105 -0.00548 -0.00612 1.91086 A13 1.92314 -0.00215 0.00388 -0.01818 -0.01363 1.90951 A14 1.90383 0.00057 0.01388 -0.00926 0.00478 1.90861 A15 1.93046 -0.00035 0.01058 0.00261 0.01053 1.94098 A16 1.88339 -0.00040 -0.00058 -0.00939 -0.01049 1.87289 A17 1.89373 0.00340 -0.03382 0.04210 0.00934 1.90306 A18 1.92877 -0.00109 0.00700 -0.00821 -0.00133 1.92744 A19 1.96490 0.00300 0.02286 0.02583 0.04683 2.01173 A20 2.19644 -0.00130 -0.01360 -0.00895 -0.02231 2.17413 A21 2.12182 -0.00170 -0.00813 -0.01666 -0.02454 2.09727 A22 2.12114 0.00035 0.00229 0.00243 0.00461 2.12575 A23 2.13289 -0.00033 -0.00056 -0.00257 -0.00324 2.12965 A24 2.02903 -0.00001 -0.00178 0.00060 -0.00129 2.02774 D1 -3.14124 -0.00001 -0.00260 0.00128 -0.00134 3.14061 D2 -0.01228 -0.00005 0.00895 -0.00513 0.00383 -0.00845 D3 0.00427 -0.00025 -0.00319 -0.00808 -0.01128 -0.00701 D4 3.13323 -0.00029 0.00836 -0.01449 -0.00611 3.12712 D5 -1.95031 -0.00004 0.00301 -0.02085 -0.01795 -1.96826 D6 0.11352 -0.00009 0.00020 -0.02048 -0.02007 0.09345 D7 2.23750 -0.00036 0.00369 -0.02533 -0.02172 2.21578 D8 1.17912 -0.00008 0.01417 -0.02701 -0.01296 1.16616 D9 -3.04023 -0.00012 0.01136 -0.02664 -0.01508 -3.05531 D10 -0.91626 -0.00039 0.01485 -0.03148 -0.01673 -0.93299 D11 -3.03285 -0.00163 -0.00305 -0.09693 -0.09941 -3.13226 D12 1.18583 -0.00021 -0.01259 -0.06916 -0.08155 1.10428 D13 -0.93905 0.00100 -0.03582 -0.05454 -0.08992 -1.02897 D14 1.15079 -0.00174 0.00155 -0.10069 -0.09877 1.05202 D15 -0.91372 -0.00032 -0.00799 -0.07293 -0.08091 -0.99463 D16 -3.03859 0.00089 -0.03122 -0.05830 -0.08928 -3.12787 D17 -0.90772 -0.00154 0.00199 -0.09751 -0.09541 -1.00312 D18 -2.97222 -0.00012 -0.00755 -0.06974 -0.07755 -3.04977 D19 1.18609 0.00108 -0.03079 -0.05512 -0.08592 1.10017 D20 0.45651 0.00104 0.03646 0.11613 0.15212 0.60864 D21 -2.67771 0.00069 0.07316 0.08186 0.15515 -2.52256 D22 2.56788 0.00034 0.02611 0.12224 0.14785 2.71573 D23 -0.56635 0.00000 0.06281 0.08797 0.15088 -0.41547 D24 -1.65361 0.00127 0.00851 0.13147 0.13994 -1.51367 D25 1.49535 0.00093 0.04521 0.09720 0.14297 1.63832 D26 3.13046 0.00088 -0.03613 0.04884 0.01309 -3.13963 D27 0.00651 0.00006 -0.03119 0.01639 -0.01442 -0.00791 D28 -0.00315 0.00048 0.00484 0.01153 0.01598 0.01284 D29 -3.12710 -0.00033 0.00978 -0.02092 -0.01153 -3.13863 Item Value Threshold Converged? Maximum Force 0.005611 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.292130 0.001800 NO RMS Displacement 0.090237 0.001200 NO Predicted change in Energy=-1.626554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157538 0.900544 -3.574006 2 1 0 -1.033826 1.453853 -3.858289 3 1 0 0.324884 0.339880 -4.351877 4 6 0 0.302826 0.914928 -2.340849 5 1 0 1.184117 0.346083 -2.094772 6 6 0 -0.304320 1.689468 -1.195016 7 1 0 0.383060 2.476442 -0.896096 8 1 0 -1.228873 2.158456 -1.509817 9 6 0 -0.578243 0.773473 0.016476 10 1 0 -1.022415 1.357879 0.817935 11 1 0 0.360241 0.378332 0.387473 12 6 0 -1.517082 -0.353409 -0.350949 13 1 0 -1.407499 -0.734471 -1.349917 14 6 0 -2.428286 -0.858876 0.453636 15 1 0 -3.071436 -1.661634 0.146458 16 1 0 -2.565462 -0.498650 1.457469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074640 0.000000 3 H 1.073386 1.825009 0.000000 4 C 1.316366 2.092775 2.091746 0.000000 5 H 2.072582 3.042437 2.415127 1.077410 0.000000 6 C 2.510685 2.771411 3.490424 1.510454 2.197656 7 H 3.153871 3.439163 4.063336 2.128867 2.572343 8 H 2.644046 2.459640 3.714658 2.140812 3.073986 9 C 3.617278 3.960339 4.481757 2.520570 2.783154 10 H 4.499590 4.677223 5.438611 3.454039 3.791619 11 H 4.029158 4.596375 4.739637 2.781181 2.615598 12 C 3.716027 3.975069 4.458802 2.980007 3.290393 13 H 3.030223 3.349676 3.628656 2.574427 2.904976 14 C 4.947095 5.087822 5.666561 4.291211 4.582113 15 H 5.375631 5.467734 5.981309 4.920468 5.211887 16 H 5.750789 5.866469 6.542609 4.965128 5.233673 6 7 8 9 10 6 C 0.000000 7 H 1.086817 0.000000 8 H 1.083443 1.753880 0.000000 9 C 1.543306 2.158006 2.161266 0.000000 10 H 2.162772 2.482830 2.470218 1.086809 0.000000 11 H 2.159859 2.459702 3.048579 1.083756 1.748299 12 C 2.521227 3.451924 2.781278 1.512046 2.130607 13 H 2.667674 3.704324 2.902844 2.197406 3.037400 14 C 3.704503 4.566156 3.794473 2.505660 2.650129 15 H 4.548227 5.490367 4.553172 3.487500 3.710367 16 H 4.115373 4.804604 4.201365 2.764742 2.497337 11 12 13 14 15 11 H 0.000000 12 C 2.145938 0.000000 13 H 2.716940 1.074781 0.000000 14 C 3.051384 1.316490 2.076122 0.000000 15 H 3.999494 2.091622 2.422282 1.073509 0.000000 16 H 3.236314 2.095369 3.045966 1.075296 1.824087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354093 -0.904166 -0.155315 2 1 0 2.362409 -1.082809 -1.214970 3 1 0 2.989186 -1.533368 0.438755 4 6 0 1.610809 0.039039 0.383862 5 1 0 1.629160 0.186701 1.450947 6 6 0 0.706074 0.976502 -0.380396 7 1 0 1.101740 1.986273 -0.309824 8 1 0 0.683121 0.701673 -1.428151 9 6 0 -0.728459 0.957132 0.188405 10 1 0 -1.354603 1.633111 -0.387920 11 1 0 -0.715101 1.321285 1.209062 12 6 0 -1.320751 -0.432920 0.131562 13 1 0 -0.624302 -1.235269 0.293885 14 6 0 -2.588372 -0.695528 -0.107852 15 1 0 -2.962042 -1.701503 -0.136289 16 1 0 -3.309929 0.083559 -0.277085 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2613201 1.9049262 1.6289840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7933857786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690790499 A.U. after 12 cycles Convg = 0.9223D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141334 0.000065154 -0.000114110 2 1 -0.000014531 -0.000078377 0.000061299 3 1 -0.000086439 -0.000171973 0.000028763 4 6 0.002114232 0.002302817 -0.001209685 5 1 0.000306326 0.000325238 -0.000098367 6 6 0.001552519 0.000415477 -0.002025604 7 1 -0.000289513 0.000076465 0.000429650 8 1 -0.000247188 0.000195343 -0.000623194 9 6 -0.006011904 0.001580916 0.002711160 10 1 0.002213149 -0.000505427 -0.000311615 11 1 0.002164165 -0.001884447 -0.000974292 12 6 -0.001385417 -0.001023386 0.001710851 13 1 -0.000192758 -0.001485990 0.000980500 14 6 0.000384798 -0.000201691 -0.000038031 15 1 0.000067846 0.000008394 -0.000147366 16 1 -0.000433951 0.000381488 -0.000379957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006011904 RMS 0.001363216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003012475 RMS 0.000807776 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.29D+00 RLast= 5.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00271 0.00534 0.00676 0.01727 0.01927 Eigenvalues --- 0.02484 0.03204 0.03205 0.03282 0.03377 Eigenvalues --- 0.04563 0.05355 0.05472 0.06375 0.09177 Eigenvalues --- 0.09967 0.12676 0.12763 0.15999 0.16000 Eigenvalues --- 0.16001 0.16010 0.16055 0.19093 0.21858 Eigenvalues --- 0.22151 0.24324 0.29844 0.31509 0.33380 Eigenvalues --- 0.35215 0.35248 0.35435 0.36258 0.36390 Eigenvalues --- 0.36577 0.36660 0.36689 0.36823 0.36852 Eigenvalues --- 0.63054 0.652751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53924651D-03. Quartic linear search produced a step of 1.03069. Iteration 1 RMS(Cart)= 0.13004591 RMS(Int)= 0.02540984 Iteration 2 RMS(Cart)= 0.03657612 RMS(Int)= 0.00153274 Iteration 3 RMS(Cart)= 0.00087079 RMS(Int)= 0.00140822 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00140822 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 -0.00004 0.00027 -0.00041 -0.00015 2.03063 R2 2.02841 0.00003 -0.00030 0.00035 0.00005 2.02846 R3 2.48757 0.00011 -0.00122 0.00077 -0.00045 2.48712 R4 2.03601 0.00006 0.00004 0.00012 0.00017 2.03618 R5 2.85435 0.00000 0.00062 -0.00055 -0.00076 2.85358 R6 4.86496 0.00275 0.29722 0.07952 0.37970 5.24466 R7 2.05379 -0.00001 0.00255 -0.00148 0.00107 2.05485 R8 2.04741 0.00048 -0.00093 0.00229 0.00136 2.04877 R9 2.91643 0.00301 -0.01545 0.01798 0.00016 2.91658 R10 2.05377 -0.00141 0.00314 -0.00573 -0.00259 2.05118 R11 2.04800 0.00223 -0.00212 0.00845 0.00632 2.05433 R12 2.85735 -0.00001 0.00536 -0.00984 -0.00689 2.85046 R13 2.03104 0.00014 -0.00318 0.00224 -0.00062 2.03042 R14 2.48781 -0.00043 0.00350 -0.00247 0.00104 2.48884 R15 2.02864 0.00000 -0.00026 0.00002 -0.00025 2.02839 R16 2.03201 -0.00017 0.00033 -0.00098 -0.00065 2.03137 A1 2.03054 0.00003 -0.00056 0.00037 -0.00021 2.03032 A2 2.12629 -0.00004 0.00102 -0.00085 0.00015 2.12644 A3 2.12634 0.00001 -0.00047 0.00056 0.00007 2.12642 A4 2.08777 0.00005 0.00214 -0.00055 0.00156 2.08933 A5 2.18423 -0.00013 0.00001 -0.00045 -0.00048 2.18375 A6 2.01116 0.00007 -0.00211 0.00106 -0.00108 2.01008 A7 1.90258 -0.00026 -0.00483 0.00145 -0.00140 1.90118 A8 1.92257 -0.00054 0.00372 -0.00311 0.00132 1.92389 A9 1.94174 0.00134 0.00561 0.00400 0.00516 1.94690 A10 1.88198 0.00014 -0.00122 -0.00069 -0.00250 1.87948 A11 1.90300 -0.00053 0.00282 -0.00651 -0.00243 1.90058 A12 1.91086 -0.00018 -0.00631 0.00465 -0.00046 1.91039 A13 1.90951 -0.00041 -0.01405 0.02014 0.00795 1.91746 A14 1.90861 -0.00048 0.00493 -0.01183 -0.00548 1.90314 A15 1.94098 0.00082 0.01085 0.00157 0.00610 1.94708 A16 1.87289 0.00025 -0.01082 0.00855 -0.00306 1.86984 A17 1.90306 0.00082 0.00962 -0.00225 0.00986 1.91292 A18 1.92744 -0.00101 -0.00137 -0.01553 -0.01568 1.91176 A19 2.01173 -0.00223 0.04827 -0.02919 0.01521 2.02694 A20 2.17413 0.00164 -0.02299 0.01448 -0.00660 2.16753 A21 2.09727 0.00059 -0.02530 0.01464 -0.00875 2.08852 A22 2.12575 -0.00023 0.00475 -0.00393 0.00066 2.12641 A23 2.12965 0.00013 -0.00334 0.00262 -0.00087 2.12878 A24 2.02774 0.00010 -0.00133 0.00169 0.00020 2.02795 D1 3.14061 -0.00008 -0.00138 -0.00829 -0.00968 3.13093 D2 -0.00845 -0.00007 0.00395 0.00193 0.00588 -0.00256 D3 -0.00701 0.00016 -0.01162 0.00895 -0.00268 -0.00969 D4 3.12712 0.00017 -0.00630 0.01917 0.01288 3.14000 D5 -1.96826 -0.00016 -0.01850 -0.05760 -0.07637 -2.04462 D6 0.09345 -0.00047 -0.02069 -0.05940 -0.07948 0.01398 D7 2.21578 -0.00016 -0.02239 -0.05296 -0.07567 2.14011 D8 1.16616 -0.00015 -0.01336 -0.04779 -0.06142 1.10474 D9 -3.05531 -0.00045 -0.01554 -0.04958 -0.06453 -3.11984 D10 -0.93299 -0.00015 -0.01724 -0.04315 -0.06073 -0.99371 D11 -3.13226 -0.00074 -0.10246 -0.07656 -0.17775 2.97318 D12 1.10428 -0.00053 -0.08405 -0.09166 -0.17545 0.92883 D13 -1.02897 0.00053 -0.09268 -0.06510 -0.15602 -1.18500 D14 1.05202 -0.00091 -0.10180 -0.07662 -0.17765 0.87437 D15 -0.99463 -0.00069 -0.08339 -0.09172 -0.17535 -1.16998 D16 -3.12787 0.00037 -0.09202 -0.06516 -0.15593 2.99938 D17 -1.00312 -0.00066 -0.09833 -0.07468 -0.17297 -1.17609 D18 -3.04977 -0.00044 -0.07993 -0.08978 -0.17067 3.06274 D19 1.10017 0.00061 -0.08856 -0.06322 -0.15125 0.94892 D20 0.60864 0.00025 0.15679 0.07221 0.22796 0.83660 D21 -2.52256 0.00006 0.15992 0.07942 0.23867 -2.28388 D22 2.71573 0.00079 0.15239 0.09681 0.24851 2.96424 D23 -0.41547 0.00060 0.15551 0.10402 0.25922 -0.15625 D24 -1.51367 0.00099 0.14424 0.09677 0.24147 -1.27220 D25 1.63832 0.00081 0.14736 0.10398 0.25218 1.89050 D26 -3.13963 0.00008 0.01350 -0.02035 -0.00694 3.13662 D27 -0.00791 0.00067 -0.01486 0.02884 0.01390 0.00598 D28 0.01284 -0.00010 0.01647 -0.01256 0.00400 0.01683 D29 -3.13863 0.00049 -0.01188 0.03663 0.02483 -3.11380 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.436303 0.001800 NO RMS Displacement 0.146332 0.001200 NO Predicted change in Energy=-1.245707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145688 0.907048 -3.569679 2 1 0 -1.109528 1.308620 -3.823526 3 1 0 0.392996 0.424580 -4.362940 4 6 0 0.346817 1.000659 -2.352773 5 1 0 1.312981 0.576965 -2.133649 6 6 0 -0.343828 1.663077 -1.184670 7 1 0 0.252816 2.510924 -0.856692 8 1 0 -1.313951 2.040537 -1.487651 9 6 0 -0.518398 0.687298 -0.001695 10 1 0 -0.858216 1.228480 0.875701 11 1 0 0.446870 0.252019 0.244437 12 6 0 -1.498377 -0.411535 -0.329520 13 1 0 -1.357450 -0.905343 -1.273313 14 6 0 -2.499365 -0.767062 0.449076 15 1 0 -3.177745 -1.552748 0.175877 16 1 0 -2.689786 -0.281223 1.388876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074563 0.000000 3 H 1.073414 1.824848 0.000000 4 C 1.316125 2.092581 2.091595 0.000000 5 H 2.073367 3.042951 2.416471 1.077499 0.000000 6 C 2.509803 2.770469 3.489726 1.510051 2.196637 7 H 3.176716 3.479026 4.082432 2.127908 2.548483 8 H 2.642816 2.456380 3.713794 2.141946 3.075732 9 C 3.594122 3.916870 4.463196 2.524749 2.812712 10 H 4.513582 4.706625 5.445654 3.453556 3.767593 11 H 3.915057 4.481864 4.610923 2.704806 2.551673 12 C 3.750608 3.913849 4.532643 3.081004 3.483639 13 H 3.166453 3.386249 3.791906 2.775357 3.173108 14 C 4.949023 4.949266 5.739448 4.367602 4.796963 15 H 5.410467 5.334808 6.104169 5.033537 5.480530 16 H 5.698394 5.673972 6.563924 4.986393 5.400631 6 7 8 9 10 6 C 0.000000 7 H 1.087381 0.000000 8 H 1.084164 1.753320 0.000000 9 C 1.543389 2.156711 2.161533 0.000000 10 H 2.167625 2.424921 2.540190 1.085439 0.000000 11 H 2.158387 2.520475 3.049494 1.087102 1.747918 12 C 2.523545 3.447514 2.718076 1.508398 2.133545 13 H 2.762620 3.799659 2.953987 2.203980 3.069315 14 C 3.636075 4.474899 3.610918 2.498517 2.618696 15 H 4.497077 5.417414 4.376386 3.481590 3.688523 16 H 3.988353 4.636547 3.944351 2.754387 2.428416 11 12 13 14 15 11 H 0.000000 12 C 2.133944 0.000000 13 H 2.626523 1.074453 0.000000 14 C 3.124213 1.317038 2.071162 0.000000 15 H 4.049657 2.092384 2.415110 1.073378 0.000000 16 H 3.381228 2.095071 3.041692 1.074953 1.823800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348448 -0.919465 0.134959 2 1 0 -2.214332 -1.279658 1.138432 3 1 0 -3.058146 -1.450386 -0.470574 4 6 0 -1.678582 0.115135 -0.326635 5 1 0 -1.832756 0.441296 -1.341944 6 6 0 -0.666947 0.915486 0.458403 7 1 0 -1.025015 1.937537 0.556367 8 1 0 -0.559106 0.507127 1.456914 9 6 0 0.708601 0.932717 -0.241326 10 1 0 1.362697 1.647030 0.248667 11 1 0 0.580302 1.267528 -1.267596 12 6 0 1.352080 -0.431513 -0.232543 13 1 0 0.727931 -1.251178 -0.537563 14 6 0 2.593854 -0.661702 0.141084 15 1 0 3.012462 -1.650079 0.136642 16 1 0 3.242612 0.126837 0.477004 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3680168 1.8767817 1.6268924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5077820844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692306474 A.U. after 13 cycles Convg = 0.5784D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373960 -0.000484423 -0.000377942 2 1 0.000139399 0.000255318 0.000008637 3 1 0.000025470 -0.000013186 -0.000009025 4 6 -0.000024218 0.000097140 0.000182604 5 1 0.000216244 0.000682648 -0.000310609 6 6 0.001279365 0.002624200 -0.002479725 7 1 -0.000003229 -0.000402115 0.000215350 8 1 0.000205432 0.000085369 -0.000030896 9 6 -0.000760778 -0.001983950 0.002694599 10 1 0.000112692 -0.000170951 -0.000734885 11 1 0.000719482 0.000168847 -0.000746580 12 6 -0.003409381 -0.000381335 0.002324984 13 1 0.001802410 -0.000545546 0.000036044 14 6 -0.000373562 0.000678758 -0.000883506 15 1 0.000037804 -0.000143462 -0.000110039 16 1 0.000406830 -0.000467313 0.000220990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409381 RMS 0.001043010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003554647 RMS 0.000690310 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.22D+00 RLast= 8.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00216 0.00507 0.00682 0.01729 0.01923 Eigenvalues --- 0.02538 0.03205 0.03206 0.03374 0.03414 Eigenvalues --- 0.04539 0.05317 0.05471 0.06681 0.09225 Eigenvalues --- 0.10009 0.12650 0.12796 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16053 0.19091 0.21818 Eigenvalues --- 0.22142 0.24204 0.29496 0.31476 0.33231 Eigenvalues --- 0.35217 0.35245 0.35440 0.36056 0.36397 Eigenvalues --- 0.36578 0.36659 0.36683 0.36823 0.36851 Eigenvalues --- 0.63058 0.652731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61617287D-04. Quartic linear search produced a step of 0.25307. Iteration 1 RMS(Cart)= 0.06277240 RMS(Int)= 0.00215894 Iteration 2 RMS(Cart)= 0.00370871 RMS(Int)= 0.00055818 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00055818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 -0.00003 -0.00004 -0.00009 -0.00013 2.03050 R2 2.02846 0.00003 0.00001 0.00005 0.00006 2.02852 R3 2.48712 0.00045 -0.00011 0.00068 0.00056 2.48768 R4 2.03618 -0.00014 0.00004 -0.00051 -0.00047 2.03571 R5 2.85358 -0.00005 -0.00019 0.00010 -0.00042 2.85316 R6 5.24466 0.00069 0.09609 0.02166 0.11894 5.36360 R7 2.05485 -0.00025 0.00027 -0.00086 -0.00059 2.05426 R8 2.04877 -0.00015 0.00034 -0.00071 -0.00037 2.04841 R9 2.91658 0.00355 0.00004 0.01331 0.01237 2.92896 R10 2.05118 -0.00071 -0.00066 -0.00116 -0.00182 2.04936 R11 2.05433 0.00040 0.00160 -0.00023 0.00137 2.05570 R12 2.85046 0.00071 -0.00174 0.00273 0.00003 2.85049 R13 2.03042 0.00053 -0.00016 0.00161 0.00154 2.03196 R14 2.48884 -0.00053 0.00026 -0.00102 -0.00076 2.48808 R15 2.02839 0.00011 -0.00006 0.00029 0.00023 2.02862 R16 2.03137 -0.00009 -0.00016 -0.00029 -0.00045 2.03091 A1 2.03032 0.00006 -0.00005 0.00035 0.00029 2.03061 A2 2.12644 -0.00009 0.00004 -0.00054 -0.00052 2.12593 A3 2.12642 0.00003 0.00002 0.00020 0.00020 2.12662 A4 2.08933 -0.00008 0.00039 -0.00050 -0.00012 2.08921 A5 2.18375 -0.00005 -0.00012 -0.00034 -0.00047 2.18328 A6 2.01008 0.00014 -0.00027 0.00089 0.00061 2.01069 A7 1.90118 0.00008 -0.00035 0.00013 0.00057 1.90175 A8 1.92389 -0.00038 0.00033 -0.00126 -0.00061 1.92328 A9 1.94690 0.00062 0.00131 0.00628 0.00576 1.95266 A10 1.87948 0.00014 -0.00063 0.00005 -0.00083 1.87865 A11 1.90058 -0.00029 -0.00061 -0.00330 -0.00341 1.89717 A12 1.91039 -0.00017 -0.00012 -0.00212 -0.00174 1.90865 A13 1.91746 -0.00046 0.00201 -0.00589 -0.00311 1.91435 A14 1.90314 -0.00065 -0.00139 -0.00395 -0.00482 1.89832 A15 1.94708 0.00064 0.00154 0.00543 0.00451 1.95160 A16 1.86984 0.00040 -0.00077 0.00313 0.00205 1.87188 A17 1.91292 0.00005 0.00249 0.00361 0.00707 1.91999 A18 1.91176 0.00000 -0.00397 -0.00246 -0.00594 1.90582 A19 2.02694 -0.00285 0.00385 -0.00526 -0.00293 2.02402 A20 2.16753 0.00210 -0.00167 0.00517 0.00422 2.17175 A21 2.08852 0.00075 -0.00221 0.00036 -0.00114 2.08739 A22 2.12641 -0.00017 0.00017 -0.00075 -0.00065 2.12576 A23 2.12878 0.00008 -0.00022 0.00017 -0.00012 2.12865 A24 2.02795 0.00010 0.00005 0.00081 0.00079 2.02873 D1 3.13093 0.00034 -0.00245 0.01396 0.01151 -3.14075 D2 -0.00256 0.00014 0.00149 0.00597 0.00746 0.00489 D3 -0.00969 0.00010 -0.00068 0.00322 0.00254 -0.00715 D4 3.14000 -0.00010 0.00326 -0.00477 -0.00151 3.13849 D5 -2.04462 -0.00009 -0.01933 -0.03762 -0.05706 -2.10168 D6 0.01398 -0.00010 -0.02011 -0.03822 -0.05809 -0.04411 D7 2.14011 -0.00017 -0.01915 -0.03753 -0.05681 2.08329 D8 1.10474 -0.00029 -0.01554 -0.04529 -0.06094 1.04380 D9 -3.11984 -0.00030 -0.01633 -0.04589 -0.06197 3.10137 D10 -0.99371 -0.00036 -0.01537 -0.04520 -0.06070 -1.05441 D11 2.97318 0.00018 -0.04498 0.02239 -0.02212 2.95106 D12 0.92883 0.00034 -0.04440 0.02429 -0.02003 0.90880 D13 -1.18500 0.00036 -0.03948 0.02654 -0.01226 -1.19726 D14 0.87437 -0.00011 -0.04496 0.02046 -0.02419 0.85018 D15 -1.16998 0.00005 -0.04438 0.02237 -0.02210 -1.19208 D16 2.99938 0.00007 -0.03946 0.02461 -0.01434 2.98505 D17 -1.17609 -0.00001 -0.04377 0.02352 -0.02025 -1.19635 D18 3.06274 0.00015 -0.04319 0.02542 -0.01816 3.04458 D19 0.94892 0.00017 -0.03828 0.02766 -0.01040 0.93852 D20 0.83660 0.00040 0.05769 0.06635 0.12357 0.96017 D21 -2.28388 0.00004 0.06040 0.05134 0.11143 -2.17245 D22 2.96424 0.00028 0.06289 0.06498 0.12758 3.09181 D23 -0.15625 -0.00007 0.06560 0.04998 0.11544 -0.04081 D24 -1.27220 0.00079 0.06111 0.06944 0.13069 -1.14151 D25 1.89050 0.00044 0.06382 0.05443 0.11855 2.00905 D26 3.13662 0.00022 -0.00176 0.00762 0.00579 -3.14077 D27 0.00598 -0.00040 0.00352 -0.01838 -0.01494 -0.00896 D28 0.01683 -0.00011 0.00101 -0.00782 -0.00674 0.01009 D29 -3.11380 -0.00072 0.00628 -0.03383 -0.02748 -3.14128 Item Value Threshold Converged? Maximum Force 0.003555 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.172903 0.001800 NO RMS Displacement 0.063184 0.001200 NO Predicted change in Energy=-2.626026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174227 0.894522 -3.556604 2 1 0 -1.165279 1.242727 -3.782677 3 1 0 0.366091 0.438093 -4.364082 4 6 0 0.351487 1.028511 -2.357170 5 1 0 1.348741 0.667667 -2.168112 6 6 0 -0.338929 1.660538 -1.172499 7 1 0 0.247561 2.511027 -0.834245 8 1 0 -1.316110 2.029712 -1.462017 9 6 0 -0.494187 0.664281 0.004646 10 1 0 -0.813164 1.196560 0.894039 11 1 0 0.477176 0.225551 0.222225 12 6 0 -1.474372 -0.436017 -0.317685 13 1 0 -1.274899 -0.996839 -1.213168 14 6 0 -2.531247 -0.728574 0.410984 15 1 0 -3.201627 -1.522662 0.141887 16 1 0 -2.766866 -0.192801 1.312337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074495 0.000000 3 H 1.073449 1.824983 0.000000 4 C 1.316424 2.092496 2.092010 0.000000 5 H 2.073356 3.042665 2.416731 1.077249 0.000000 6 C 2.509555 2.769558 3.489646 1.509827 2.196650 7 H 3.194094 3.506844 4.095224 2.127899 2.527800 8 H 2.641940 2.455108 3.712820 2.141164 3.074925 9 C 3.583000 3.889573 4.458366 2.534956 2.849082 10 H 4.506406 4.690180 5.441852 3.457602 3.785542 11 H 3.892480 4.446521 4.592573 2.704407 2.582403 12 C 3.735145 3.862627 4.530420 3.104530 3.551362 13 H 3.206309 3.410286 3.831467 2.838295 3.250536 14 C 4.892008 4.831013 5.705869 4.365797 4.863696 15 H 5.356003 5.215006 6.072638 5.037697 5.553331 16 H 5.622333 5.530369 6.514229 4.967998 5.458218 6 7 8 9 10 6 C 0.000000 7 H 1.087069 0.000000 8 H 1.083971 1.752378 0.000000 9 C 1.549937 2.159722 2.165886 0.000000 10 H 2.170427 2.416594 2.549137 1.084476 0.000000 11 H 2.161127 2.528290 3.050827 1.087828 1.749047 12 C 2.532880 3.452095 2.722933 1.508415 2.137938 13 H 2.817685 3.842732 3.037044 2.202703 3.076445 14 C 3.608536 4.446053 3.548639 2.500954 2.625128 15 H 4.478327 5.396330 4.329786 3.483072 3.696574 16 H 3.937531 4.583150 3.839440 2.758571 2.433567 11 12 13 14 15 11 H 0.000000 12 C 2.130192 0.000000 13 H 2.573783 1.075267 0.000000 14 C 3.161739 1.316637 2.070808 0.000000 15 H 4.073855 2.091749 2.413492 1.073498 0.000000 16 H 3.447777 2.094436 3.041482 1.074712 1.824144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314583 -0.946845 0.132521 2 1 0 -2.119294 -1.359202 1.105333 3 1 0 -3.046147 -1.458414 -0.463636 4 6 0 -1.696697 0.131844 -0.300630 5 1 0 -1.919222 0.516714 -1.281866 6 6 0 -0.661101 0.909572 0.475423 7 1 0 -1.011082 1.930355 0.606699 8 1 0 -0.530015 0.477967 1.461083 9 6 0 0.704645 0.942783 -0.256654 10 1 0 1.359830 1.660427 0.224809 11 1 0 0.546418 1.284442 -1.277244 12 6 0 1.359070 -0.415995 -0.284356 13 1 0 0.770182 -1.213812 -0.700168 14 6 0 2.569384 -0.668750 0.168178 15 1 0 2.994585 -1.653573 0.126624 16 1 0 3.190440 0.099442 0.591469 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1965905 1.8950460 1.6389881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4233134799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692593841 A.U. after 11 cycles Convg = 0.4135D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032036 0.000249405 -0.000114075 2 1 -0.000049913 -0.000102887 0.000081432 3 1 -0.000031929 -0.000146711 0.000068008 4 6 -0.000144902 -0.000137589 0.000314562 5 1 0.000085944 0.000095182 -0.000139183 6 6 0.000063422 0.001399300 -0.001107875 7 1 0.000185460 -0.000390404 0.000241513 8 1 0.000005917 -0.000149070 0.000157804 9 6 0.001198982 -0.001865980 0.000336447 10 1 -0.000695243 -0.000098676 -0.000430346 11 1 0.000277940 0.000732014 -0.000288215 12 6 -0.001908677 -0.000320836 0.001022095 13 1 0.000885218 0.000632770 -0.000108768 14 6 0.000397648 -0.000270015 0.000233061 15 1 -0.000106137 0.000150397 -0.000174458 16 1 -0.000195765 0.000223100 -0.000092001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908677 RMS 0.000588419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001391232 RMS 0.000313531 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.09D+00 RLast= 3.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00453 0.00665 0.01727 0.02006 Eigenvalues --- 0.02559 0.03204 0.03210 0.03352 0.03663 Eigenvalues --- 0.04497 0.05387 0.05553 0.06934 0.09252 Eigenvalues --- 0.09880 0.12820 0.12959 0.15993 0.16000 Eigenvalues --- 0.16002 0.16009 0.16033 0.18892 0.21795 Eigenvalues --- 0.22014 0.23552 0.27528 0.31493 0.33159 Eigenvalues --- 0.35175 0.35227 0.35427 0.36039 0.36401 Eigenvalues --- 0.36596 0.36659 0.36712 0.36823 0.36848 Eigenvalues --- 0.63063 0.652771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.61695943D-05. Quartic linear search produced a step of 0.23421. Iteration 1 RMS(Cart)= 0.03298167 RMS(Int)= 0.00048353 Iteration 2 RMS(Cart)= 0.00080837 RMS(Int)= 0.00012465 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00000 -0.00003 0.00001 -0.00002 2.03048 R2 2.02852 0.00000 0.00002 -0.00005 -0.00003 2.02849 R3 2.48768 -0.00001 0.00013 -0.00015 -0.00002 2.48766 R4 2.03571 0.00002 -0.00011 0.00011 0.00000 2.03571 R5 2.85316 -0.00018 -0.00010 -0.00069 -0.00086 2.85230 R6 5.36360 -0.00005 0.02786 0.00144 0.02956 5.39316 R7 2.05426 -0.00013 -0.00014 -0.00032 -0.00046 2.05381 R8 2.04841 -0.00010 -0.00009 -0.00034 -0.00043 2.04798 R9 2.92896 0.00096 0.00290 0.00251 0.00518 2.93414 R10 2.04936 -0.00020 -0.00043 -0.00031 -0.00074 2.04862 R11 2.05570 -0.00010 0.00032 -0.00062 -0.00030 2.05539 R12 2.85049 0.00016 0.00001 0.00087 0.00067 2.85116 R13 2.03196 -0.00008 0.00036 -0.00051 -0.00013 2.03183 R14 2.48808 -0.00012 -0.00018 -0.00014 -0.00032 2.48777 R15 2.02862 0.00000 0.00005 -0.00005 0.00000 2.02862 R16 2.03091 0.00008 -0.00011 0.00029 0.00018 2.03109 A1 2.03061 0.00006 0.00007 0.00042 0.00048 2.03109 A2 2.12593 -0.00004 -0.00012 -0.00018 -0.00031 2.12561 A3 2.12662 -0.00002 0.00005 -0.00018 -0.00014 2.12648 A4 2.08921 -0.00002 -0.00003 -0.00021 -0.00024 2.08897 A5 2.18328 -0.00018 -0.00011 -0.00105 -0.00117 2.18211 A6 2.01069 0.00020 0.00014 0.00125 0.00139 2.01208 A7 1.90175 0.00011 0.00013 0.00071 0.00102 1.90277 A8 1.92328 0.00003 -0.00014 0.00142 0.00135 1.92463 A9 1.95266 0.00007 0.00135 0.00000 0.00093 1.95360 A10 1.87865 0.00019 -0.00019 0.00304 0.00279 1.88144 A11 1.89717 -0.00022 -0.00080 -0.00286 -0.00354 1.89363 A12 1.90865 -0.00018 -0.00041 -0.00223 -0.00253 1.90612 A13 1.91435 -0.00017 -0.00073 -0.00546 -0.00602 1.90834 A14 1.89832 -0.00054 -0.00113 -0.00235 -0.00338 1.89494 A15 1.95160 0.00035 0.00106 0.00113 0.00165 1.95324 A16 1.87188 0.00030 0.00048 0.00352 0.00392 1.87580 A17 1.91999 -0.00051 0.00166 -0.00473 -0.00286 1.91713 A18 1.90582 0.00059 -0.00139 0.00809 0.00681 1.91264 A19 2.02402 -0.00139 -0.00069 -0.00530 -0.00633 2.01769 A20 2.17175 0.00067 0.00099 0.00157 0.00270 2.17445 A21 2.08739 0.00072 -0.00027 0.00366 0.00354 2.09092 A22 2.12576 -0.00008 -0.00015 -0.00030 -0.00049 2.12527 A23 2.12865 0.00006 -0.00003 0.00026 0.00019 2.12885 A24 2.02873 0.00002 0.00018 0.00018 0.00033 2.02906 D1 -3.14075 -0.00012 0.00269 -0.00654 -0.00384 3.13859 D2 0.00489 -0.00011 0.00175 -0.00284 -0.00109 0.00380 D3 -0.00715 0.00013 0.00060 0.00288 0.00348 -0.00367 D4 3.13849 0.00014 -0.00035 0.00658 0.00623 -3.13846 D5 -2.10168 -0.00025 -0.01336 -0.02451 -0.03790 -2.13959 D6 -0.04411 0.00006 -0.01360 -0.01956 -0.03311 -0.07722 D7 2.08329 -0.00010 -0.01331 -0.02141 -0.03474 2.04855 D8 1.04380 -0.00024 -0.01427 -0.02095 -0.03526 1.00854 D9 3.10137 0.00007 -0.01451 -0.01601 -0.03046 3.07091 D10 -1.05441 -0.00009 -0.01422 -0.01786 -0.03210 -1.08651 D11 2.95106 0.00026 -0.00518 0.01228 0.00721 2.95827 D12 0.90880 0.00031 -0.00469 0.01248 0.00780 0.91660 D13 -1.19726 -0.00028 -0.00287 0.00321 0.00049 -1.19676 D14 0.85018 0.00023 -0.00567 0.01330 0.00770 0.85788 D15 -1.19208 0.00028 -0.00518 0.01349 0.00829 -1.18379 D16 2.98505 -0.00032 -0.00336 0.00423 0.00099 2.98604 D17 -1.19635 0.00023 -0.00474 0.01253 0.00778 -1.18856 D18 3.04458 0.00027 -0.00425 0.01272 0.00837 3.05295 D19 0.93852 -0.00032 -0.00243 0.00346 0.00107 0.93959 D20 0.96017 0.00017 0.02894 0.01586 0.04471 1.00488 D21 -2.17245 0.00025 0.02610 0.02668 0.05271 -2.11975 D22 3.09181 -0.00018 0.02988 0.00636 0.03617 3.12798 D23 -0.04081 -0.00010 0.02704 0.01717 0.04417 0.00335 D24 -1.14151 0.00023 0.03061 0.01266 0.04330 -1.09821 D25 2.00905 0.00031 0.02777 0.02348 0.05130 2.06035 D26 -3.14077 -0.00026 0.00136 -0.01375 -0.01242 3.12999 D27 -0.00896 0.00021 -0.00350 0.00380 0.00027 -0.00869 D28 0.01009 -0.00017 -0.00158 -0.00252 -0.00407 0.00602 D29 -3.14128 0.00031 -0.00644 0.01503 0.00863 -3.13265 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.091333 0.001800 NO RMS Displacement 0.033162 0.001200 NO Predicted change in Energy=-5.269007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194720 0.883159 -3.544109 2 1 0 -1.200732 1.199142 -3.750532 3 1 0 0.339900 0.431958 -4.358268 4 6 0 0.352207 1.041679 -2.357228 5 1 0 1.362786 0.709788 -2.186795 6 6 0 -0.332677 1.661649 -1.163587 7 1 0 0.254211 2.509039 -0.819077 8 1 0 -1.313309 2.029279 -1.442355 9 6 0 -0.478927 0.654440 0.008999 10 1 0 -0.801095 1.183528 0.898669 11 1 0 0.497596 0.224566 0.220260 12 6 0 -1.457489 -0.447575 -0.314064 13 1 0 -1.232567 -1.026095 -1.192001 14 6 0 -2.540178 -0.714445 0.385692 15 1 0 -3.212009 -1.504424 0.108248 16 1 0 -2.802848 -0.153392 1.264005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.073432 1.825230 0.000000 4 C 1.316414 2.092297 2.091907 0.000000 5 H 2.073206 3.042427 2.416357 1.077251 0.000000 6 C 2.508379 2.767619 3.488622 1.509373 2.197177 7 H 3.204813 3.525069 4.104568 2.128064 2.517319 8 H 2.642386 2.455500 3.713097 2.141562 3.075180 9 C 3.571787 3.866752 4.448932 2.537669 2.866440 10 H 4.494018 4.666371 5.431585 3.457035 3.798275 11 H 3.883752 4.427336 4.585935 2.707814 2.603441 12 C 3.714651 3.819282 4.512181 3.109244 3.577787 13 H 3.202310 3.390984 3.824110 2.853936 3.277005 14 C 4.847355 4.750187 5.666944 4.355855 4.886640 15 H 5.305120 5.122957 6.026226 5.026415 5.576621 16 H 5.567292 5.435228 6.467570 4.949333 5.477737 6 7 8 9 10 6 C 0.000000 7 H 1.086828 0.000000 8 H 1.083745 1.753785 0.000000 9 C 1.552680 2.159337 2.166288 0.000000 10 H 2.168160 2.412738 2.541270 1.084085 0.000000 11 H 2.160924 2.521562 3.049698 1.087668 1.751127 12 C 2.536871 3.453479 2.725552 1.508771 2.135900 13 H 2.834533 3.853148 3.066677 2.198766 3.072377 14 C 3.594322 4.432936 3.517810 2.502898 2.624853 15 H 4.464542 5.383539 4.300754 3.484290 3.696262 16 H 3.910156 4.557782 3.782481 2.761927 2.434715 11 12 13 14 15 11 H 0.000000 12 C 2.135330 0.000000 13 H 2.559707 1.075197 0.000000 14 C 3.183894 1.316470 2.072700 0.000000 15 H 4.094280 2.091320 2.416120 1.073499 0.000000 16 H 3.482124 2.094478 3.042920 1.074807 1.824411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287283 -0.964937 0.130752 2 1 0 -2.054572 -1.402783 1.083985 3 1 0 -3.022436 -1.475528 -0.461787 4 6 0 -1.702795 0.138177 -0.286928 5 1 0 -1.959826 0.546389 -1.250134 6 6 0 -0.659719 0.910905 0.483197 7 1 0 -1.006655 1.931272 0.623487 8 1 0 -0.515343 0.472343 1.463667 9 6 0 0.700882 0.951544 -0.263749 10 1 0 1.357686 1.662135 0.225034 11 1 0 0.529420 1.308523 -1.276758 12 6 0 1.358439 -0.405602 -0.310251 13 1 0 0.778587 -1.187478 -0.766859 14 6 0 2.551181 -0.675203 0.177373 15 1 0 2.971891 -1.661633 0.128815 16 1 0 3.157017 0.077463 0.648188 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0741688 1.9152062 1.6509242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5203487288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692650804 A.U. after 11 cycles Convg = 0.1863D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100454 -0.000236018 -0.000022541 2 1 0.000053956 0.000118748 -0.000024166 3 1 0.000013877 0.000032717 -0.000029302 4 6 -0.000191418 -0.000193447 0.000226569 5 1 0.000025037 0.000081962 -0.000050762 6 6 -0.000217398 0.000364397 -0.000342690 7 1 0.000038626 -0.000151204 0.000086980 8 1 0.000031685 -0.000015047 0.000008817 9 6 0.000750871 -0.000659077 0.000135506 10 1 -0.000308789 -0.000050113 0.000123677 11 1 -0.000196469 0.000207419 0.000059942 12 6 -0.000368211 0.000181541 -0.000169417 13 1 0.000294998 0.000088345 0.000018214 14 6 -0.000005634 0.000394042 -0.000173420 15 1 0.000092668 -0.000079251 0.000071142 16 1 0.000086655 -0.000085013 0.000081451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750871 RMS 0.000218234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000272649 RMS 0.000109410 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 1.08D+00 RLast= 1.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00391 0.00661 0.01725 0.02037 Eigenvalues --- 0.02552 0.03201 0.03215 0.03353 0.03897 Eigenvalues --- 0.04495 0.05319 0.05506 0.06827 0.09198 Eigenvalues --- 0.10039 0.12725 0.12844 0.15977 0.16000 Eigenvalues --- 0.16004 0.16010 0.16027 0.18703 0.21799 Eigenvalues --- 0.22199 0.24546 0.27206 0.31499 0.33144 Eigenvalues --- 0.35178 0.35251 0.35436 0.36317 0.36422 Eigenvalues --- 0.36604 0.36660 0.36713 0.36826 0.36846 Eigenvalues --- 0.63062 0.653041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64327166D-05. Quartic linear search produced a step of 0.08007. Iteration 1 RMS(Cart)= 0.01065890 RMS(Int)= 0.00004778 Iteration 2 RMS(Cart)= 0.00007234 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 -0.00001 0.00000 -0.00004 -0.00004 2.03044 R2 2.02849 0.00002 0.00000 0.00005 0.00005 2.02854 R3 2.48766 0.00009 0.00000 0.00017 0.00017 2.48783 R4 2.03571 -0.00001 0.00000 -0.00004 -0.00004 2.03567 R5 2.85230 -0.00002 -0.00007 -0.00009 -0.00016 2.85214 R6 5.39316 -0.00023 0.00237 -0.01291 -0.01052 5.38264 R7 2.05381 -0.00007 -0.00004 -0.00024 -0.00028 2.05353 R8 2.04798 -0.00004 -0.00003 -0.00013 -0.00017 2.04781 R9 2.93414 0.00027 0.00042 0.00166 0.00205 2.93619 R10 2.04862 0.00017 -0.00006 0.00049 0.00043 2.04905 R11 2.05539 -0.00025 -0.00002 -0.00079 -0.00082 2.05458 R12 2.85116 -0.00021 0.00005 -0.00069 -0.00066 2.85051 R13 2.03183 -0.00001 -0.00001 -0.00009 -0.00010 2.03173 R14 2.48777 -0.00020 -0.00003 -0.00031 -0.00034 2.48743 R15 2.02862 -0.00002 0.00000 -0.00005 -0.00005 2.02857 R16 2.03109 0.00000 0.00001 0.00002 0.00003 2.03112 A1 2.03109 0.00000 0.00004 0.00002 0.00006 2.03115 A2 2.12561 -0.00002 -0.00003 -0.00017 -0.00020 2.12541 A3 2.12648 0.00002 -0.00001 0.00015 0.00013 2.12662 A4 2.08897 -0.00003 -0.00002 -0.00022 -0.00024 2.08873 A5 2.18211 0.00001 -0.00009 0.00001 -0.00008 2.18203 A6 2.01208 0.00002 0.00011 0.00021 0.00032 2.01240 A7 1.90277 0.00008 0.00008 0.00047 0.00057 1.90334 A8 1.92463 -0.00003 0.00011 -0.00011 0.00000 1.92463 A9 1.95360 -0.00001 0.00007 0.00024 0.00027 1.95387 A10 1.88144 0.00005 0.00022 0.00086 0.00108 1.88252 A11 1.89363 -0.00011 -0.00028 -0.00147 -0.00174 1.89189 A12 1.90612 0.00003 -0.00020 0.00002 -0.00017 1.90595 A13 1.90834 0.00011 -0.00048 -0.00073 -0.00120 1.90713 A14 1.89494 0.00010 -0.00027 0.00167 0.00141 1.89635 A15 1.95324 -0.00021 0.00013 -0.00169 -0.00161 1.95163 A16 1.87580 -0.00002 0.00031 0.00083 0.00114 1.87695 A17 1.91713 -0.00014 -0.00023 -0.00114 -0.00135 1.91578 A18 1.91264 0.00017 0.00055 0.00119 0.00175 1.91439 A19 2.01769 0.00006 -0.00051 -0.00042 -0.00096 2.01673 A20 2.17445 -0.00027 0.00022 -0.00105 -0.00082 2.17364 A21 2.09092 0.00021 0.00028 0.00153 0.00183 2.09275 A22 2.12527 -0.00001 -0.00004 -0.00010 -0.00015 2.12512 A23 2.12885 -0.00001 0.00002 -0.00001 0.00000 2.12885 A24 2.02906 0.00002 0.00003 0.00013 0.00015 2.02921 D1 3.13859 0.00013 -0.00031 0.00420 0.00390 -3.14070 D2 0.00380 0.00010 -0.00009 0.00297 0.00288 0.00668 D3 -0.00367 -0.00002 0.00028 -0.00012 0.00016 -0.00351 D4 -3.13846 -0.00005 0.00050 -0.00135 -0.00085 -3.13932 D5 -2.13959 -0.00006 -0.00303 -0.00429 -0.00733 -2.14691 D6 -0.07722 0.00003 -0.00265 -0.00302 -0.00567 -0.08289 D7 2.04855 0.00003 -0.00278 -0.00292 -0.00570 2.04285 D8 1.00854 -0.00008 -0.00282 -0.00547 -0.00830 1.00024 D9 3.07091 0.00000 -0.00244 -0.00421 -0.00664 3.06427 D10 -1.08651 0.00001 -0.00257 -0.00410 -0.00667 -1.09319 D11 2.95827 0.00016 0.00058 0.01347 0.01406 2.97233 D12 0.91660 0.00007 0.00062 0.01194 0.01257 0.92916 D13 -1.19676 -0.00008 0.00004 0.01040 0.01046 -1.18631 D14 0.85788 0.00014 0.00062 0.01371 0.01434 0.87222 D15 -1.18379 0.00005 0.00066 0.01218 0.01284 -1.17095 D16 2.98604 -0.00010 0.00008 0.01064 0.01073 2.99677 D17 -1.18856 0.00014 0.00062 0.01350 0.01412 -1.17444 D18 3.05295 0.00004 0.00067 0.01197 0.01263 3.06558 D19 0.93959 -0.00010 0.00009 0.01043 0.01052 0.95011 D20 1.00488 0.00016 0.00358 0.00942 0.01299 1.01787 D21 -2.11975 0.00006 0.00422 0.00472 0.00893 -2.11081 D22 3.12798 0.00006 0.00290 0.00656 0.00945 3.13744 D23 0.00335 -0.00004 0.00354 0.00186 0.00540 0.00875 D24 -1.09821 0.00005 0.00347 0.00761 0.01108 -1.08712 D25 2.06035 -0.00004 0.00411 0.00291 0.00703 2.06738 D26 3.12999 0.00017 -0.00099 0.00556 0.00457 3.13456 D27 -0.00869 -0.00008 0.00002 -0.00131 -0.00129 -0.00997 D28 0.00602 0.00007 -0.00033 0.00069 0.00037 0.00640 D29 -3.13265 -0.00017 0.00069 -0.00618 -0.00548 -3.13813 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.037017 0.001800 NO RMS Displacement 0.010685 0.001200 NO Predicted change in Energy=-8.534870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204390 0.879349 -3.540491 2 1 0 -1.210533 1.197708 -3.742470 3 1 0 0.325662 0.426965 -4.357009 4 6 0 0.349263 1.040137 -2.356940 5 1 0 1.360977 0.708997 -2.191987 6 6 0 -0.328766 1.662819 -1.160909 7 1 0 0.263692 2.506158 -0.816454 8 1 0 -1.308413 2.035285 -1.436356 9 6 0 -0.476477 0.655364 0.012718 10 1 0 -0.807063 1.184809 0.899358 11 1 0 0.499898 0.229448 0.230357 12 6 0 -1.450756 -0.448529 -0.315217 13 1 0 -1.212979 -1.033522 -1.185378 14 6 0 -2.540667 -0.711287 0.374474 15 1 0 -3.207339 -1.505497 0.096766 16 1 0 -2.811958 -0.145906 1.247396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 H 1.073456 1.825266 0.000000 4 C 1.316502 2.092245 2.092083 0.000000 5 H 2.073127 3.042286 2.416348 1.077232 0.000000 6 C 2.508327 2.767363 3.488648 1.509286 2.197300 7 H 3.207177 3.528023 4.106386 2.128293 2.515136 8 H 2.642430 2.455459 3.713099 2.141421 3.075006 9 C 3.570643 3.864507 4.448607 2.538735 2.870512 10 H 4.490967 4.659348 5.430174 3.458540 3.805681 11 H 3.890717 4.432432 4.594920 2.715513 2.615181 12 C 3.703927 3.809707 4.500914 3.102391 3.573230 13 H 3.197324 3.393687 3.815714 2.848371 3.267244 14 C 4.828587 4.728926 5.647865 4.345089 4.881265 15 H 5.285341 5.102380 6.004383 5.015012 5.568832 16 H 5.547469 5.410048 6.448425 4.938750 5.474815 6 7 8 9 10 6 C 0.000000 7 H 1.086681 0.000000 8 H 1.083656 1.754284 0.000000 9 C 1.553765 2.158892 2.167052 0.000000 10 H 2.168401 2.415883 2.535788 1.084311 0.000000 11 H 2.162604 2.516945 3.051060 1.087235 1.751692 12 C 2.536109 3.452643 2.728836 1.508423 2.134790 13 H 2.837725 3.853049 3.080531 2.197772 3.071137 14 C 3.589747 4.431104 3.513005 2.501895 2.622225 15 H 4.461632 5.382881 4.300409 3.483388 3.693674 16 H 3.903545 4.555496 3.771043 2.760604 2.431365 11 12 13 14 15 11 H 0.000000 12 C 2.135967 0.000000 13 H 2.556041 1.075144 0.000000 14 C 3.186030 1.316290 2.073579 0.000000 15 H 4.095301 2.091051 2.417463 1.073473 0.000000 16 H 3.484774 2.094328 3.043516 1.074824 1.824490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278192 -0.969532 0.132064 2 1 0 -2.043210 -1.404975 1.085817 3 1 0 -3.012308 -1.483428 -0.458945 4 6 0 -1.700261 0.136914 -0.286208 5 1 0 -1.962048 0.544500 -1.248377 6 6 0 -0.659947 0.914677 0.482412 7 1 0 -1.008133 1.935143 0.617653 8 1 0 -0.515664 0.479837 1.464454 9 6 0 0.702533 0.956201 -0.263316 10 1 0 1.361076 1.659961 0.233447 11 1 0 0.534984 1.321264 -1.273630 12 6 0 1.354650 -0.402966 -0.315751 13 1 0 0.776754 -1.176628 -0.788422 14 6 0 2.541517 -0.680950 0.180932 15 1 0 2.960855 -1.667501 0.124200 16 1 0 3.145891 0.065767 0.663002 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0238178 1.9255746 1.6567497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6007052766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692659296 A.U. after 9 cycles Convg = 0.8478D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040558 0.000081293 0.000003182 2 1 -0.000018897 -0.000040927 0.000007726 3 1 -0.000008135 -0.000014894 0.000011536 4 6 -0.000086992 -0.000136231 0.000107145 5 1 -0.000004349 -0.000038811 0.000007996 6 6 0.000022156 0.000011225 0.000129646 7 1 0.000018205 0.000042164 -0.000043820 8 1 -0.000007880 -0.000043367 0.000056941 9 6 0.000038350 0.000096595 -0.000291134 10 1 -0.000043184 -0.000046600 0.000045760 11 1 -0.000016688 0.000087312 -0.000011889 12 6 0.000170066 -0.000113466 0.000066209 13 1 -0.000044976 0.000104272 -0.000053024 14 6 0.000001717 -0.000050871 0.000025522 15 1 -0.000054513 0.000037491 -0.000019095 16 1 -0.000005438 0.000024814 -0.000042702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291134 RMS 0.000073412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200225 RMS 0.000054390 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 9.95D-01 RLast= 4.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00210 0.00320 0.00675 0.01721 0.02107 Eigenvalues --- 0.02421 0.03203 0.03227 0.03336 0.04404 Eigenvalues --- 0.04489 0.05306 0.05483 0.06782 0.09201 Eigenvalues --- 0.10024 0.12412 0.13055 0.15976 0.16000 Eigenvalues --- 0.16004 0.16011 0.16074 0.18916 0.22012 Eigenvalues --- 0.22415 0.24390 0.28158 0.31480 0.33634 Eigenvalues --- 0.35188 0.35265 0.35440 0.36150 0.36420 Eigenvalues --- 0.36589 0.36661 0.36709 0.36831 0.36846 Eigenvalues --- 0.63121 0.653151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58340476D-06. Quartic linear search produced a step of -0.00546. Iteration 1 RMS(Cart)= 0.00303030 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R2 2.02854 -0.00001 0.00000 -0.00001 -0.00001 2.02853 R3 2.48783 -0.00003 0.00000 -0.00001 -0.00001 2.48782 R4 2.03567 0.00001 0.00000 0.00002 0.00002 2.03569 R5 2.85214 -0.00005 0.00000 -0.00013 -0.00013 2.85201 R6 5.38264 -0.00013 0.00006 -0.00902 -0.00896 5.37368 R7 2.05353 0.00003 0.00000 0.00005 0.00005 2.05358 R8 2.04781 -0.00002 0.00000 -0.00008 -0.00008 2.04774 R9 2.93619 -0.00020 -0.00001 -0.00034 -0.00036 2.93583 R10 2.04905 0.00003 0.00000 0.00011 0.00010 2.04915 R11 2.05458 -0.00005 0.00000 -0.00021 -0.00021 2.05437 R12 2.85051 0.00006 0.00000 0.00028 0.00028 2.85079 R13 2.03173 -0.00003 0.00000 -0.00009 -0.00009 2.03164 R14 2.48743 0.00003 0.00000 0.00000 0.00000 2.48743 R15 2.02857 0.00001 0.00000 0.00003 0.00003 2.02860 R16 2.03112 -0.00002 0.00000 -0.00005 -0.00005 2.03107 A1 2.03115 0.00000 0.00000 0.00000 -0.00001 2.03114 A2 2.12541 0.00001 0.00000 0.00002 0.00002 2.12544 A3 2.12662 -0.00001 0.00000 -0.00002 -0.00002 2.12660 A4 2.08873 0.00000 0.00000 -0.00006 -0.00006 2.08868 A5 2.18203 -0.00001 0.00000 -0.00001 -0.00001 2.18203 A6 2.01240 0.00001 0.00000 0.00006 0.00006 2.01247 A7 1.90334 0.00002 0.00000 0.00023 0.00023 1.90357 A8 1.92463 0.00009 0.00000 0.00014 0.00013 1.92477 A9 1.95387 -0.00017 0.00000 -0.00080 -0.00080 1.95306 A10 1.88252 -0.00002 -0.00001 0.00028 0.00027 1.88279 A11 1.89189 0.00011 0.00001 0.00072 0.00073 1.89262 A12 1.90595 -0.00002 0.00000 -0.00051 -0.00051 1.90544 A13 1.90713 0.00004 0.00001 0.00007 0.00008 1.90721 A14 1.89635 -0.00006 -0.00001 -0.00021 -0.00021 1.89613 A15 1.95163 0.00005 0.00001 0.00000 0.00001 1.95164 A16 1.87695 0.00000 -0.00001 -0.00003 -0.00004 1.87690 A17 1.91578 -0.00008 0.00001 -0.00049 -0.00048 1.91529 A18 1.91439 0.00005 -0.00001 0.00067 0.00066 1.91504 A19 2.01673 0.00012 0.00001 0.00012 0.00012 2.01685 A20 2.17364 -0.00007 0.00000 -0.00018 -0.00017 2.17346 A21 2.09275 -0.00005 -0.00001 0.00003 0.00002 2.09277 A22 2.12512 0.00004 0.00000 0.00024 0.00024 2.12537 A23 2.12885 -0.00004 0.00000 -0.00020 -0.00020 2.12864 A24 2.02921 -0.00001 0.00000 -0.00004 -0.00004 2.02918 D1 -3.14070 -0.00005 -0.00002 -0.00074 -0.00076 -3.14146 D2 0.00668 -0.00003 -0.00002 -0.00062 -0.00064 0.00605 D3 -0.00351 0.00001 0.00000 0.00024 0.00024 -0.00327 D4 -3.13932 0.00002 0.00000 0.00036 0.00036 -3.13895 D5 -2.14691 0.00000 0.00004 0.00098 0.00102 -2.14589 D6 -0.08289 0.00004 0.00003 0.00154 0.00157 -0.08131 D7 2.04285 -0.00004 0.00003 0.00043 0.00047 2.04331 D8 1.00024 0.00001 0.00005 0.00110 0.00114 1.00138 D9 3.06427 0.00005 0.00004 0.00165 0.00169 3.06596 D10 -1.09319 -0.00003 0.00004 0.00055 0.00058 -1.09260 D11 2.97233 0.00001 -0.00008 0.00488 0.00480 2.97713 D12 0.92916 0.00002 -0.00007 0.00500 0.00493 0.93409 D13 -1.18631 -0.00003 -0.00006 0.00430 0.00425 -1.18206 D14 0.87222 0.00003 -0.00008 0.00461 0.00453 0.87675 D15 -1.17095 0.00004 -0.00007 0.00473 0.00466 -1.16629 D16 2.99677 -0.00001 -0.00006 0.00404 0.00398 3.00075 D17 -1.17444 0.00000 -0.00008 0.00416 0.00408 -1.17036 D18 3.06558 0.00001 -0.00007 0.00428 0.00421 3.06979 D19 0.95011 -0.00004 -0.00006 0.00358 0.00353 0.95364 D20 1.01787 -0.00004 -0.00007 -0.00144 -0.00152 1.01636 D21 -2.11081 0.00003 -0.00005 0.00105 0.00100 -2.10981 D22 3.13744 -0.00001 -0.00005 -0.00170 -0.00175 3.13569 D23 0.00875 0.00006 -0.00003 0.00080 0.00077 0.00952 D24 -1.08712 -0.00003 -0.00006 -0.00163 -0.00169 -1.08882 D25 2.06738 0.00004 -0.00004 0.00086 0.00082 2.06820 D26 3.13456 -0.00009 -0.00002 -0.00227 -0.00229 3.13226 D27 -0.00997 0.00000 0.00001 -0.00084 -0.00083 -0.01081 D28 0.00640 -0.00002 0.00000 0.00033 0.00033 0.00672 D29 -3.13813 0.00007 0.00003 0.00176 0.00179 -3.13635 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007978 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-1.291814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206793 0.878659 -3.539281 2 1 0 -1.212461 1.198912 -3.740655 3 1 0 0.321502 0.424218 -4.355787 4 6 0 0.348011 1.038681 -2.356172 5 1 0 1.358967 0.704962 -2.191707 6 6 0 -0.327672 1.663670 -1.160104 7 1 0 0.266430 2.506404 -0.816916 8 1 0 -1.307182 2.037067 -1.434614 9 6 0 -0.476005 0.656640 0.013561 10 1 0 -0.809375 1.185880 0.899348 11 1 0 0.500689 0.232829 0.233315 12 6 0 -1.448324 -0.448823 -0.315583 13 1 0 -1.209165 -1.032988 -1.185864 14 6 0 -2.539566 -0.711903 0.371878 15 1 0 -3.206010 -1.505755 0.092544 16 1 0 -2.812896 -0.146156 1.243895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074468 0.000000 3 H 1.073450 1.825262 0.000000 4 C 1.316496 2.092257 2.092063 0.000000 5 H 2.073097 3.042280 2.416277 1.077242 0.000000 6 C 2.508254 2.767327 3.488561 1.509217 2.197288 7 H 3.206987 3.527733 4.106353 2.128421 2.515726 8 H 2.642421 2.455464 3.713105 2.141426 3.075068 9 C 3.569938 3.864009 4.447611 2.537832 2.869261 10 H 4.489868 4.657497 5.429130 3.458268 3.806258 11 H 3.892314 4.434032 4.596585 2.716275 2.615393 12 C 3.700789 3.808121 4.496414 3.098950 3.568185 13 H 3.193387 3.392396 3.809830 2.843630 3.259984 14 C 4.823784 4.724971 5.641569 4.341071 4.876272 15 H 5.279289 5.097341 5.996315 5.010133 5.562741 16 H 5.542635 5.405215 6.442532 4.935145 5.471033 6 7 8 9 10 6 C 0.000000 7 H 1.086708 0.000000 8 H 1.083615 1.754446 0.000000 9 C 1.553577 2.159288 2.166482 0.000000 10 H 2.168332 2.417995 2.533714 1.084365 0.000000 11 H 2.162199 2.515354 3.050518 1.087124 1.751620 12 C 2.536080 3.453271 2.729798 1.508572 2.134611 13 H 2.837193 3.852376 3.081676 2.197951 3.071045 14 C 3.589261 4.432193 3.512694 2.501916 2.621710 15 H 4.460854 5.383528 4.299925 3.483550 3.693196 16 H 3.902695 4.556892 3.769357 2.760302 2.430459 11 12 13 14 15 11 H 0.000000 12 C 2.136490 0.000000 13 H 2.557335 1.075098 0.000000 14 C 3.186670 1.316291 2.073553 0.000000 15 H 4.096597 2.091204 2.417690 1.073489 0.000000 16 H 3.484931 2.094191 3.043378 1.074799 1.824461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275886 -0.970307 0.132822 2 1 0 -2.041716 -1.403753 1.087689 3 1 0 -3.008169 -1.486436 -0.458505 4 6 0 -1.698399 0.135835 -0.286844 5 1 0 -1.958881 0.540940 -1.250424 6 6 0 -0.660316 0.916338 0.481880 7 1 0 -1.010082 1.936531 0.615316 8 1 0 -0.516066 0.482960 1.464527 9 6 0 0.702595 0.957562 -0.262685 10 1 0 1.361841 1.659372 0.236020 11 1 0 0.536090 1.325113 -1.272150 12 6 0 1.353309 -0.402372 -0.316883 13 1 0 0.774422 -1.175008 -0.789914 14 6 0 2.539062 -0.682531 0.181235 15 1 0 2.956853 -1.669794 0.125185 16 1 0 3.143516 0.062922 0.665102 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0102060 1.9288921 1.6586122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6368644706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692660855 A.U. after 9 cycles Convg = 0.2228D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015707 0.000011193 0.000015007 2 1 -0.000001086 -0.000005840 -0.000000296 3 1 -0.000000463 -0.000001630 0.000000741 4 6 -0.000032398 -0.000048171 0.000007740 5 1 -0.000000820 -0.000016882 0.000009813 6 6 -0.000057610 -0.000085124 0.000080602 7 1 -0.000008798 -0.000002911 -0.000003897 8 1 -0.000008508 0.000007768 -0.000006407 9 6 -0.000017768 0.000093092 -0.000087449 10 1 0.000007978 -0.000039611 0.000029530 11 1 0.000021764 -0.000010142 0.000003671 12 6 0.000109972 0.000045790 -0.000041236 13 1 0.000003570 0.000036875 -0.000013378 14 6 -0.000029015 0.000009263 -0.000002006 15 1 0.000002121 0.000002874 0.000005560 16 1 -0.000004645 0.000003456 0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109972 RMS 0.000035345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109551 RMS 0.000024377 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 1.21D+00 RLast= 1.68D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00323 0.00671 0.01691 0.01892 Eigenvalues --- 0.02267 0.03203 0.03226 0.03375 0.04427 Eigenvalues --- 0.04686 0.05342 0.05506 0.06771 0.09230 Eigenvalues --- 0.09953 0.11950 0.13131 0.15993 0.16000 Eigenvalues --- 0.16006 0.16014 0.16079 0.18909 0.21870 Eigenvalues --- 0.22838 0.24206 0.27222 0.31486 0.33974 Eigenvalues --- 0.35184 0.35329 0.35535 0.36277 0.36440 Eigenvalues --- 0.36599 0.36661 0.36725 0.36842 0.36854 Eigenvalues --- 0.63108 0.653431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.60351880D-07. Quartic linear search produced a step of 0.26051. Iteration 1 RMS(Cart)= 0.00113198 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48782 -0.00002 0.00000 -0.00003 -0.00003 2.48778 R4 2.03569 0.00001 0.00000 0.00002 0.00002 2.03571 R5 2.85201 0.00001 -0.00003 0.00004 0.00001 2.85202 R6 5.37368 -0.00008 -0.00233 -0.00291 -0.00525 5.36844 R7 2.05358 -0.00001 0.00001 -0.00004 -0.00002 2.05356 R8 2.04774 0.00001 -0.00002 0.00004 0.00002 2.04776 R9 2.93583 -0.00011 -0.00009 -0.00046 -0.00056 2.93528 R10 2.04915 0.00000 0.00003 0.00000 0.00002 2.04918 R11 2.05437 0.00002 -0.00005 0.00009 0.00004 2.05441 R12 2.85079 -0.00005 0.00007 -0.00027 -0.00020 2.85059 R13 2.03164 -0.00001 -0.00002 -0.00003 -0.00006 2.03158 R14 2.48743 0.00003 0.00000 0.00006 0.00006 2.48749 R15 2.02860 0.00000 0.00001 -0.00002 -0.00001 2.02859 R16 2.03107 0.00000 -0.00001 0.00003 0.00001 2.03109 A1 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 A2 2.12544 0.00000 0.00001 0.00002 0.00002 2.12546 A3 2.12660 0.00000 0.00000 -0.00001 -0.00001 2.12659 A4 2.08868 0.00000 -0.00001 -0.00002 -0.00003 2.08865 A5 2.18203 0.00001 0.00000 0.00009 0.00009 2.18212 A6 2.01247 -0.00001 0.00002 -0.00008 -0.00006 2.01240 A7 1.90357 0.00000 0.00006 0.00001 0.00007 1.90363 A8 1.92477 0.00001 0.00004 0.00008 0.00011 1.92488 A9 1.95306 -0.00002 -0.00021 -0.00033 -0.00054 1.95252 A10 1.88279 -0.00001 0.00007 0.00001 0.00008 1.88287 A11 1.89262 0.00000 0.00019 -0.00005 0.00014 1.89276 A12 1.90544 0.00002 -0.00013 0.00029 0.00016 1.90560 A13 1.90721 0.00004 0.00002 0.00050 0.00052 1.90773 A14 1.89613 0.00001 -0.00006 0.00013 0.00007 1.89620 A15 1.95164 -0.00003 0.00000 -0.00066 -0.00066 1.95098 A16 1.87690 -0.00001 -0.00001 -0.00004 -0.00005 1.87685 A17 1.91529 -0.00002 -0.00013 0.00007 -0.00006 1.91523 A18 1.91504 0.00002 0.00017 0.00004 0.00021 1.91525 A19 2.01685 0.00008 0.00003 -0.00009 -0.00006 2.01679 A20 2.17346 -0.00005 -0.00005 -0.00003 -0.00008 2.17339 A21 2.09277 -0.00003 0.00001 0.00012 0.00012 2.09290 A22 2.12537 0.00000 0.00006 0.00000 0.00006 2.12543 A23 2.12864 0.00000 -0.00005 0.00004 -0.00002 2.12863 A24 2.02918 0.00000 -0.00001 -0.00003 -0.00004 2.02913 D1 -3.14146 -0.00001 -0.00020 -0.00011 -0.00031 3.14142 D2 0.00605 0.00000 -0.00017 0.00002 -0.00014 0.00590 D3 -0.00327 0.00000 0.00006 -0.00008 -0.00001 -0.00328 D4 -3.13895 0.00000 0.00009 0.00006 0.00015 -3.13880 D5 -2.14589 0.00000 0.00027 0.00118 0.00145 -2.14444 D6 -0.08131 0.00000 0.00041 0.00124 0.00165 -0.07966 D7 2.04331 0.00001 0.00012 0.00145 0.00157 2.04488 D8 1.00138 0.00000 0.00030 0.00131 0.00161 1.00299 D9 3.06596 0.00000 0.00044 0.00137 0.00181 3.06777 D10 -1.09260 0.00002 0.00015 0.00158 0.00173 -1.09087 D11 2.97713 -0.00001 0.00125 -0.00032 0.00093 2.97806 D12 0.93409 -0.00002 0.00128 -0.00062 0.00066 0.93475 D13 -1.18206 -0.00003 0.00111 -0.00033 0.00078 -1.18128 D14 0.87675 0.00001 0.00118 -0.00010 0.00108 0.87783 D15 -1.16629 0.00000 0.00121 -0.00040 0.00082 -1.16547 D16 3.00075 -0.00001 0.00104 -0.00010 0.00093 3.00168 D17 -1.17036 0.00000 0.00106 -0.00024 0.00082 -1.16954 D18 3.06979 -0.00001 0.00110 -0.00054 0.00056 3.07035 D19 0.95364 -0.00001 0.00092 -0.00025 0.00067 0.95431 D20 1.01636 0.00000 -0.00039 0.00007 -0.00033 1.01603 D21 -2.10981 0.00001 0.00026 0.00013 0.00039 -2.10942 D22 3.13569 0.00002 -0.00046 0.00031 -0.00015 3.13554 D23 0.00952 0.00003 0.00020 0.00037 0.00057 0.01010 D24 -1.08882 0.00000 -0.00044 0.00032 -0.00012 -1.08894 D25 2.06820 0.00001 0.00021 0.00038 0.00060 2.06880 D26 3.13226 0.00000 -0.00060 0.00031 -0.00029 3.13198 D27 -0.01081 0.00000 -0.00022 -0.00005 -0.00027 -0.01108 D28 0.00672 0.00001 0.00009 0.00038 0.00046 0.00719 D29 -3.13635 0.00001 0.00047 0.00002 0.00048 -3.13586 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004553 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-3.001937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207345 0.878570 -3.538998 2 1 0 -1.212530 1.200096 -3.740751 3 1 0 0.320598 0.423261 -4.355248 4 6 0 0.347214 1.037829 -2.355690 5 1 0 1.357600 0.702553 -2.190814 6 6 0 -0.327951 1.663750 -1.159812 7 1 0 0.266421 2.506542 -0.817276 8 1 0 -1.307554 2.037099 -1.434107 9 6 0 -0.475657 0.657143 0.013905 10 1 0 -0.809499 1.185917 0.899805 11 1 0 0.501259 0.233844 0.233763 12 6 0 -1.447395 -0.448517 -0.315820 13 1 0 -1.207833 -1.032153 -1.186308 14 6 0 -2.539020 -0.711801 0.371013 15 1 0 -3.205286 -1.505639 0.091229 16 1 0 -2.812869 -0.146197 1.242968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825256 0.000000 4 C 1.316479 2.092254 2.092041 0.000000 5 H 2.073074 3.042272 2.416227 1.077253 0.000000 6 C 2.508303 2.767436 3.488588 1.509222 2.197259 7 H 3.206637 3.527153 4.106123 2.128465 2.516278 8 H 2.642578 2.455650 3.713276 2.141521 3.075169 9 C 3.569894 3.864611 4.447271 2.537128 2.867696 10 H 4.489992 4.658047 5.429029 3.458058 3.805508 11 H 3.892495 4.434803 4.596470 2.715767 2.613730 12 C 3.699698 3.808312 4.494750 3.096920 3.564907 13 H 3.191707 3.392365 3.807429 2.840854 3.255716 14 C 4.822259 4.724567 5.639444 4.338947 4.873090 15 H 5.277372 5.096680 5.993636 5.007684 5.559115 16 H 5.541309 5.404724 6.440723 4.933394 5.468459 6 7 8 9 10 6 C 0.000000 7 H 1.086696 0.000000 8 H 1.083627 1.754495 0.000000 9 C 1.553282 2.159124 2.166349 0.000000 10 H 2.168464 2.418682 2.533716 1.084377 0.000000 11 H 2.162006 2.514953 3.050462 1.087145 1.751611 12 C 2.535182 3.452680 2.729177 1.508468 2.134486 13 H 2.835981 3.851230 3.080853 2.197797 3.070891 14 C 3.588244 4.431734 3.511612 2.501800 2.621488 15 H 4.459730 5.382911 4.298724 3.483458 3.692975 16 H 3.901804 4.556715 3.768220 2.760165 2.430181 11 12 13 14 15 11 H 0.000000 12 C 2.136565 0.000000 13 H 2.557410 1.075068 0.000000 14 C 3.186907 1.316322 2.073628 0.000000 15 H 4.096900 2.091262 2.417873 1.073484 0.000000 16 H 3.485164 2.094215 3.043425 1.074805 1.824438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275594 -0.969984 0.132946 2 1 0 -2.042631 -1.402659 1.088457 3 1 0 -3.007231 -1.486522 -0.458822 4 6 0 -1.697256 0.135549 -0.287101 5 1 0 -1.956363 0.539691 -1.251469 6 6 0 -0.659834 0.916563 0.482004 7 1 0 -1.010052 1.936607 0.615287 8 1 0 -0.515546 0.483255 1.464691 9 6 0 0.702724 0.958052 -0.262577 10 1 0 1.362578 1.659290 0.236153 11 1 0 0.536178 1.326079 -1.271884 12 6 0 1.352469 -0.402218 -0.317124 13 1 0 0.772894 -1.174352 -0.790063 14 6 0 2.537893 -0.683322 0.181327 15 1 0 2.955024 -1.670860 0.125303 16 1 0 3.142732 0.061635 0.665492 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072798 1.9302524 1.6595669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6629464959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661191 A.U. after 8 cycles Convg = 0.5580D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000376 -0.000008044 0.000004342 2 1 0.000002119 0.000003559 -0.000002033 3 1 0.000001710 0.000003880 -0.000002049 4 6 -0.000010709 -0.000007892 -0.000016147 5 1 0.000000175 0.000000806 0.000007177 6 6 0.000001419 -0.000019195 0.000026513 7 1 -0.000002318 0.000015298 -0.000013141 8 1 0.000005377 0.000003966 -0.000009807 9 6 -0.000043289 0.000034593 0.000001464 10 1 0.000018750 -0.000012767 0.000006674 11 1 0.000005664 -0.000015797 -0.000003365 12 6 0.000009432 0.000000617 0.000023766 13 1 0.000004979 -0.000000564 -0.000004699 14 6 0.000003327 0.000002269 -0.000018202 15 1 -0.000000556 0.000002949 -0.000004505 16 1 0.000004295 -0.000003679 0.000004012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043289 RMS 0.000012328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015924 RMS 0.000006733 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 Trust test= 1.12D+00 RLast= 7.28D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00218 0.00324 0.00615 0.01575 0.01824 Eigenvalues --- 0.02232 0.03210 0.03232 0.03383 0.04426 Eigenvalues --- 0.04654 0.05438 0.05535 0.06945 0.09201 Eigenvalues --- 0.09830 0.12123 0.13150 0.15968 0.16001 Eigenvalues --- 0.16009 0.16022 0.16105 0.18650 0.21832 Eigenvalues --- 0.22957 0.24473 0.27930 0.31531 0.34119 Eigenvalues --- 0.35188 0.35336 0.35586 0.36320 0.36450 Eigenvalues --- 0.36611 0.36662 0.36736 0.36844 0.36853 Eigenvalues --- 0.63123 0.654421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.69447102D-08. Quartic linear search produced a step of 0.13634. Iteration 1 RMS(Cart)= 0.00029498 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48778 0.00000 0.00000 0.00000 -0.00001 2.48778 R4 2.03571 0.00000 0.00000 0.00000 0.00001 2.03572 R5 2.85202 0.00001 0.00000 0.00002 0.00003 2.85204 R6 5.36844 -0.00001 -0.00072 -0.00025 -0.00097 5.36747 R7 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R8 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R9 2.93528 0.00001 -0.00008 0.00003 -0.00004 2.93523 R10 2.04918 -0.00001 0.00000 -0.00002 -0.00002 2.04916 R11 2.05441 0.00001 0.00001 0.00003 0.00003 2.05444 R12 2.85059 -0.00001 -0.00003 0.00000 -0.00003 2.85056 R13 2.03158 0.00000 -0.00001 0.00002 0.00001 2.03160 R14 2.48749 -0.00002 0.00001 -0.00004 -0.00003 2.48746 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R16 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.03113 0.00000 0.00000 0.00000 -0.00001 2.03113 A2 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A3 2.12659 0.00000 0.00000 0.00000 0.00000 2.12658 A4 2.08865 0.00000 0.00000 0.00002 0.00002 2.08867 A5 2.18212 0.00001 0.00001 0.00004 0.00006 2.18217 A6 2.01240 -0.00001 -0.00001 -0.00007 -0.00008 2.01233 A7 1.90363 -0.00001 0.00001 -0.00005 -0.00004 1.90360 A8 1.92488 -0.00001 0.00002 -0.00009 -0.00008 1.92480 A9 1.95252 0.00000 -0.00007 -0.00003 -0.00010 1.95242 A10 1.88287 -0.00001 0.00001 -0.00008 -0.00007 1.88280 A11 1.89276 0.00001 0.00002 0.00017 0.00019 1.89295 A12 1.90560 0.00001 0.00002 0.00007 0.00010 1.90570 A13 1.90773 0.00001 0.00007 0.00017 0.00024 1.90798 A14 1.89620 0.00000 0.00001 -0.00004 -0.00003 1.89617 A15 1.95098 0.00000 -0.00009 -0.00004 -0.00013 1.95085 A16 1.87685 0.00000 -0.00001 -0.00006 -0.00007 1.87678 A17 1.91523 0.00000 -0.00001 0.00013 0.00012 1.91536 A18 1.91525 -0.00001 0.00003 -0.00016 -0.00013 1.91512 A19 2.01679 0.00000 -0.00001 -0.00005 -0.00006 2.01674 A20 2.17339 0.00001 -0.00001 0.00009 0.00008 2.17347 A21 2.09290 -0.00001 0.00002 -0.00005 -0.00003 2.09287 A22 2.12543 0.00000 0.00001 -0.00002 -0.00001 2.12541 A23 2.12863 0.00000 0.00000 0.00000 0.00000 2.12862 A24 2.02913 0.00000 -0.00001 0.00002 0.00001 2.02915 D1 3.14142 0.00000 -0.00004 0.00017 0.00013 3.14155 D2 0.00590 0.00000 -0.00002 0.00005 0.00003 0.00593 D3 -0.00328 0.00000 0.00000 -0.00008 -0.00008 -0.00337 D4 -3.13880 0.00000 0.00002 -0.00020 -0.00018 -3.13898 D5 -2.14444 0.00001 0.00020 0.00055 0.00075 -2.14369 D6 -0.07966 0.00000 0.00023 0.00038 0.00060 -0.07906 D7 2.04488 0.00000 0.00021 0.00039 0.00060 2.04548 D8 1.00299 0.00001 0.00022 0.00044 0.00065 1.00364 D9 3.06777 -0.00001 0.00025 0.00026 0.00051 3.06828 D10 -1.09087 0.00000 0.00024 0.00027 0.00051 -1.09037 D11 2.97806 -0.00001 0.00013 -0.00033 -0.00020 2.97786 D12 0.93475 -0.00001 0.00009 -0.00033 -0.00024 0.93452 D13 -1.18128 0.00000 0.00011 -0.00007 0.00004 -1.18125 D14 0.87783 0.00000 0.00015 -0.00036 -0.00022 0.87762 D15 -1.16547 0.00000 0.00011 -0.00036 -0.00025 -1.16572 D16 3.00168 0.00001 0.00013 -0.00011 0.00002 3.00170 D17 -1.16954 -0.00001 0.00011 -0.00041 -0.00030 -1.16983 D18 3.07035 -0.00001 0.00008 -0.00041 -0.00034 3.07001 D19 0.95431 0.00000 0.00009 -0.00016 -0.00006 0.95425 D20 1.01603 -0.00001 -0.00004 -0.00014 -0.00018 1.01584 D21 -2.10942 0.00000 0.00005 0.00001 0.00006 -2.10936 D22 3.13554 0.00001 -0.00002 0.00014 0.00012 3.13566 D23 0.01010 0.00001 0.00008 0.00029 0.00037 0.01046 D24 -1.08894 0.00000 -0.00002 0.00005 0.00003 -1.08891 D25 2.06880 0.00000 0.00008 0.00020 0.00028 2.06908 D26 3.13198 -0.00001 -0.00004 -0.00022 -0.00026 3.13172 D27 -0.01108 -0.00001 -0.00004 -0.00022 -0.00025 -0.01133 D28 0.00719 0.00000 0.00006 -0.00006 0.00000 0.00719 D29 -3.13586 0.00000 0.00007 -0.00006 0.00000 -3.13586 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-2.838969D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(4,13) 2.8409 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0871 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7799 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8445 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6708 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0261 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3023 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0702 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2876 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8714 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8803 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.447 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1829 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.305 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7829 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5356 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7349 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7358 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5537 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5258 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9141 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.778 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9612 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2607 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9902 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3383 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1882 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8401 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.8675 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -4.5644 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 117.1629 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.467 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 175.7701 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -62.5025 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 170.6301 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 53.5574 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -67.6826 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 50.2962 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -66.7765 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 171.9835 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -67.0094 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 175.9179 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 54.6779 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 58.2142 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -120.8608 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 179.6534 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 0.5785 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -62.3918 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 118.5333 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.449 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.6346 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.4118 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.6718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207345 0.878570 -3.538998 2 1 0 -1.212530 1.200096 -3.740751 3 1 0 0.320598 0.423261 -4.355248 4 6 0 0.347214 1.037829 -2.355690 5 1 0 1.357600 0.702553 -2.190814 6 6 0 -0.327951 1.663750 -1.159812 7 1 0 0.266421 2.506542 -0.817276 8 1 0 -1.307554 2.037099 -1.434107 9 6 0 -0.475657 0.657143 0.013905 10 1 0 -0.809499 1.185917 0.899805 11 1 0 0.501259 0.233844 0.233763 12 6 0 -1.447395 -0.448517 -0.315820 13 1 0 -1.207833 -1.032153 -1.186308 14 6 0 -2.539020 -0.711801 0.371013 15 1 0 -3.205286 -1.505639 0.091229 16 1 0 -2.812869 -0.146197 1.242968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825256 0.000000 4 C 1.316479 2.092254 2.092041 0.000000 5 H 2.073074 3.042272 2.416227 1.077253 0.000000 6 C 2.508303 2.767436 3.488588 1.509222 2.197259 7 H 3.206637 3.527153 4.106123 2.128465 2.516278 8 H 2.642578 2.455650 3.713276 2.141521 3.075169 9 C 3.569894 3.864611 4.447271 2.537128 2.867696 10 H 4.489992 4.658047 5.429029 3.458058 3.805508 11 H 3.892495 4.434803 4.596470 2.715767 2.613730 12 C 3.699698 3.808312 4.494750 3.096920 3.564907 13 H 3.191707 3.392365 3.807429 2.840854 3.255716 14 C 4.822259 4.724567 5.639444 4.338947 4.873090 15 H 5.277372 5.096680 5.993636 5.007684 5.559115 16 H 5.541309 5.404724 6.440723 4.933394 5.468459 6 7 8 9 10 6 C 0.000000 7 H 1.086696 0.000000 8 H 1.083627 1.754495 0.000000 9 C 1.553282 2.159124 2.166349 0.000000 10 H 2.168464 2.418682 2.533716 1.084377 0.000000 11 H 2.162006 2.514953 3.050462 1.087145 1.751611 12 C 2.535182 3.452680 2.729177 1.508468 2.134486 13 H 2.835981 3.851230 3.080853 2.197797 3.070891 14 C 3.588244 4.431734 3.511612 2.501800 2.621488 15 H 4.459730 5.382911 4.298724 3.483458 3.692975 16 H 3.901804 4.556715 3.768220 2.760165 2.430181 11 12 13 14 15 11 H 0.000000 12 C 2.136565 0.000000 13 H 2.557410 1.075068 0.000000 14 C 3.186907 1.316322 2.073628 0.000000 15 H 4.096900 2.091262 2.417873 1.073484 0.000000 16 H 3.485164 2.094215 3.043425 1.074805 1.824438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275594 -0.969984 0.132946 2 1 0 -2.042631 -1.402659 1.088457 3 1 0 -3.007231 -1.486522 -0.458822 4 6 0 -1.697256 0.135549 -0.287101 5 1 0 -1.956363 0.539691 -1.251469 6 6 0 -0.659834 0.916563 0.482004 7 1 0 -1.010052 1.936607 0.615287 8 1 0 -0.515546 0.483255 1.464691 9 6 0 0.702724 0.958052 -0.262577 10 1 0 1.362578 1.659290 0.236153 11 1 0 0.536178 1.326079 -1.271884 12 6 0 1.352469 -0.402218 -0.317124 13 1 0 0.772894 -1.174352 -0.790063 14 6 0 2.537893 -0.683322 0.181327 15 1 0 2.955024 -1.670860 0.125303 16 1 0 3.142732 0.061635 0.665492 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072798 1.9302524 1.6595669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59744 -0.54803 -0.52247 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18421 0.19629 0.29152 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60598 0.86677 0.87427 0.94276 Alpha virt. eigenvalues -- 0.95012 0.96971 1.01303 1.02699 1.04080 Alpha virt. eigenvalues -- 1.08679 1.10364 1.11571 1.11995 1.14071 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40005 1.40319 1.43621 Alpha virt. eigenvalues -- 1.44693 1.53718 1.59675 1.63878 1.66024 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01319 2.08154 2.32997 Alpha virt. eigenvalues -- 2.48424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195674 0.399409 0.395994 0.541956 -0.041059 -0.078918 2 H 0.399409 0.464954 -0.021369 -0.054380 0.002299 -0.001786 3 H 0.395994 -0.021369 0.466345 -0.051576 -0.002096 0.002579 4 C 0.541956 -0.054380 -0.051576 5.288897 0.397763 0.270166 5 H -0.041059 0.002299 -0.002096 0.397763 0.460388 -0.040619 6 C -0.078918 -0.001786 0.002579 0.270166 -0.040619 5.455936 7 H 0.001064 0.000055 -0.000063 -0.048690 -0.000657 0.386852 8 H 0.001848 0.002247 0.000054 -0.048846 0.002208 0.388740 9 C 0.000611 0.000001 -0.000071 -0.091464 0.000041 0.248837 10 H -0.000048 0.000000 0.000001 0.003527 -0.000037 -0.037535 11 H 0.000180 0.000006 0.000000 -0.001450 0.001974 -0.048708 12 C 0.000111 0.000067 0.000002 -0.000170 0.000154 -0.090417 13 H 0.001676 0.000050 0.000035 0.004258 0.000078 -0.001727 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 7 8 9 10 11 12 1 C 0.001064 0.001848 0.000611 -0.000048 0.000180 0.000111 2 H 0.000055 0.002247 0.000001 0.000000 0.000006 0.000067 3 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 4 C -0.048690 -0.048846 -0.091464 0.003527 -0.001450 -0.000170 5 H -0.000657 0.002208 0.000041 -0.000037 0.001974 0.000154 6 C 0.386852 0.388740 0.248837 -0.037535 -0.048708 -0.090417 7 H 0.503845 -0.021915 -0.044855 -0.002192 -0.000458 0.004085 8 H -0.021915 0.489408 -0.041351 -0.000746 0.003157 -0.000311 9 C -0.044855 -0.041351 5.462586 0.393958 0.383747 0.265682 10 H -0.002192 -0.000746 0.393958 0.491730 -0.023279 -0.050634 11 H -0.000458 0.003157 0.383747 -0.023279 0.514218 -0.048350 12 C 0.004085 -0.000311 0.265682 -0.050634 -0.048350 5.290687 13 H 0.000020 0.000339 -0.039517 0.002173 -0.000046 0.394981 14 C -0.000026 0.000862 -0.080376 0.001973 0.000662 0.544558 15 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051769 16 H -0.000001 0.000046 -0.001841 0.002397 0.000083 -0.054817 13 14 15 16 1 C 0.001676 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004258 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001727 0.000544 -0.000070 0.000013 7 H 0.000020 -0.000026 0.000001 -0.000001 8 H 0.000339 0.000862 -0.000011 0.000046 9 C -0.039517 -0.080376 0.002671 -0.001841 10 H 0.002173 0.001973 0.000058 0.002397 11 H -0.000046 0.000662 -0.000066 0.000083 12 C 0.394981 0.544558 -0.051769 -0.054817 13 H 0.441865 -0.038968 -0.001940 0.002189 14 C -0.038968 5.195753 0.396773 0.399796 15 H -0.001940 0.396773 0.467845 -0.021973 16 H 0.002189 0.399796 -0.021973 0.472544 Mulliken atomic charges: 1 1 C -0.418552 2 H 0.208445 3 H 0.210165 4 C -0.210188 5 H 0.219563 6 C -0.453886 7 H 0.222937 8 H 0.224272 9 C -0.458658 10 H 0.218657 11 H 0.218329 12 C -0.203858 13 H 0.234535 14 C -0.421807 15 H 0.208480 16 H 0.201566 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000057 2 H 0.000000 3 H 0.000000 4 C 0.009375 5 H 0.000000 6 C -0.006677 7 H 0.000000 8 H 0.000000 9 C -0.021672 10 H 0.000000 11 H 0.000000 12 C 0.030678 13 H 0.000000 14 C -0.011761 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.0339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= 0.2968 Z= -0.0518 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0498 YY= -37.4366 ZZ= -39.2196 XY= 0.8891 XZ= 2.1025 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4654 ZZ= -0.3176 XY= 0.8891 XZ= 2.1025 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7562 YYY= -0.4750 ZZZ= -0.0851 XYY= 0.1279 XXY= -4.9242 XXZ= 1.0473 XZZ= -4.0039 YZZ= 0.8161 YYZ= 0.1313 XYZ= 1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8263 YYYY= -212.9170 ZZZZ= -89.9927 XXXY= 11.2020 XXXZ= 30.2992 YYYX= -2.8023 YYYZ= 1.4203 ZZZX= 2.5815 ZZZY= -2.9700 XXYY= -148.5301 XXZZ= -145.8740 YYZZ= -50.9609 XXYZ= 1.3027 YYXZ= -0.0195 ZZXY= 3.3523 N-N= 2.176629464959D+02 E-N=-9.735426617592D+02 KE= 2.312809784344D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt rhf/3-21 g geom=connectivity||Gauche_4||0,1|C,-0.2073450443,0.8785701141,-3.538 9983575|H,-1.2125302577,1.200095596,-3.7407513897|H,0.320597752,0.4232 611591,-4.3552483501|C,0.3472135899,1.0378291427,-2.3556901911|H,1.357 5997534,0.7025531345,-2.1908142786|C,-0.3279514652,1.6637503467,-1.159 8120307|H,0.2664206121,2.5065421894,-0.8172760717|H,-1.3075543342,2.03 70989823,-1.43410659|C,-0.4756571753,0.657143057,0.0139045337|H,-0.809 4994363,1.1859171837,0.8998054264|H,0.5012585651,0.2338442477,0.233762 8538|C,-1.4473952888,-0.4485167329,-0.3158200392|H,-1.2078330488,-1.03 21531437,-1.1863076733|C,-2.5390201536,-0.711801365,0.371012759|H,-3.2 052859977,-1.5056394329,0.0912290922|H,-2.8128690206,-0.1461972487,1.2 429676368||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926612|RMSD=5.5 80e-009|RMSF=1.233e-005|Thermal=0.|Dipole=0.1043451,0.0797721,0.026226 1|PG=C01 [X(C6H10)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:25:23 2011.